benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane

C131H167BrClF16N27O10S8 — CID 158478104

About benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane

benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane (PubChem CID 158478104) has the molecular formula C131H167BrClF16N27O10S8 and a molecular weight of 2955.82 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane
• PubChem CID: 158478104
• Molecular Formula: C131H167BrClF16N27O10S8
• Molecular Weight: 2955.82 g/mol
• Exact Mass: 2951.98
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc(F)c2C(F)(F)F)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CCCN(c1cccc(F)c1C(F)(F)F)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCN(c1cccc(F)c1C(F)(F)F)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCNC2.Fc1cccc(Br)c1C(F)(F)F.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C35H39F4N7O3.C30H35F4N7O2.C28H34F4N6O.C28H37N7O3.C7H3BrF4.C3H3ClO.8H2S/c1-43-16-6-10-26(43)23-48-33-41-29-21-44(30-13-5-12-28(36)31(30)35(37,38)39)17-7-11-27(29)32(42-33)45-18-19-46(25(20-45)14-15-40)34(47)49-22-24-8-3-2-4-9-24;1-3-26(42)41-16-15-40(17-20(41)11-12-35)28-22-8-6-14-39(25-10-4-9-23(31)27(25)30(32,33)34)18-24(22)36-29(37-28)43-19-21-7-5-13-38(21)2;1-36-13-4-7-20(36)18-39-27-34-23-17-37(24-10-2-9-22(29)25(24)28(30,31)32)14-5-8-21(23)26(35-27)38-15-3-6-19(16-38)11-12-33;1-33-14-6-9-23(33)20-37-27-31-25-17-30-13-5-10-24(25)26(32-27)34-15-16-35(22(18-34)11-12-29)28(36)38-19-21-7-3-2-4-8-21;8-4-2-1-3-5(9)6(4)7(10,11)12;1-2-3(4)5;;;;;;;;/h2-5,8-9,12-13,25-26H,6-7,10-11,14,16-23H2,1H3;3-4,9-10,20-21H,1,5-8,11,13-19H2,2H3;2,9-10,19-20H,3-8,11,13-18H2,1H3;2-4,7-8,22-23,30H,5-6,9-11,13-20H2,1H3;1-3H;2H,1H2;8*1H2/t25-,26-;20-,21-;19-,20-;22-,23-;;;;;;;;;;/m0000........../s1
• InChIKey: HHEMHNHAELQSLG-OSZHUWIJSA-N
• XLogP: 23.34
• TPSA: 379.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2955.82
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane (CID 158478104) is benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc(F)c2C(F)(F)F)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CCCN(c1cccc(F)c1C(F)(F)F)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCN(c1cccc(F)c1C(F)(F)F)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCNC2.Fc1cccc(Br)c1C(F)(F)F.S.S.S.S.S.S.S.S.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane?

The InChIKey is HHEMHNHAELQSLG-OSZHUWIJSA-N. The full InChI is InChI=1S/C35H39F4N7O3.C30H35F4N7O2.C28H34F4N6O.C28H37N7O3.C7H3BrF4.C3H3ClO.8H2S/c1-43-16-6-10-26(43)23-48-33-41-29-21-44(30-13-5-12-28(36)31(30)35(37,38)39)17-7-11-27(29)32(42-33)45-18-19-46(25(20-45)14-15-40)34(47)49-22-24-8-3-2-4-9-24;1-3-26(42)41-16-15-40(17-20(41)11-12-35)28-22-8-6-14-39(25-10-4-9-23(31)27(25)30(32,33)34)18-24(22)36-29(37-28)43-19-21-7-5-13-38(21)2;1-36-13-4-7-20(36)18-39-27-34-23-17-37(24-10-2-9-22(29)25(24)28(30,31)32)14-5-8-21(23)26(35-27)38-15-3-6-19(16-38)11-12-33;1-33-14-6-9-23(33)20-37-27-31-25-17-30-13-5-10-24(25)26(32-27)34-15-16-35(22(18-34)11-12-29)28(36)38-19-21-7-3-2-4-8-21;8-4-2-1-3-5(9)6(4)7(10,11)12;1-2-3(4)5;;;;;;;;/h2-5,8-9,12-13,25-26H,6-7,10-11,14,16-23H2,1H3;3-4,9-10,20-21H,1,5-8,11,13-19H2,2H3;2,9-10,19-20H,3-8,11,13-18H2,1H3;2-4,7-8,22-23,30H,5-6,9-11,13-20H2,1H3;1-3H;2H,1H2;8*1H2/t25-,26-;20-,21-;19-,20-;22-,23-;;;;;;;;;;/m0000........../s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane?

benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane has a molecular weight of 2955.82 g/mol, XLogP of 23.34, 29 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;2-[(3S)-1-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane is sourced from PubChem (CID 158478104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).