benzyl (2S)-2-(cyanomethyl)-4-[8-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane

C127H166ClF14N31O10S8 — CID 160844897

About benzyl (2S)-2-(cyanomethyl)-4-[8-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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 160844897) has the molecular formula C127H166ClF14N31O10S8 and a molecular weight of 2844.89 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[8-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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: 160844897
• Molecular Formula: C127H166ClF14N31O10S8
• Molecular Weight: 2844.89 g/mol
• Exact Mass: 2842.07
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[8-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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(c2ncccc2C(F)(F)F)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CCCN(c1ncccc1C(F)(F)F)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCN(c1nccc(F)c1C(F)(F)F)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCNC2.Fc1ncccc1C(F)(F)F.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C34H38F4N8O3.C29H35F3N8O2.C28H37N7O3.C27H34F3N7O.C6H3F4N.C3H3ClO.8H2S/c1-43-15-5-9-25(43)22-48-32-41-28-20-44(31-29(34(36,37)38)27(35)12-14-40-31)16-6-10-26(28)30(42-32)45-17-18-46(24(19-45)11-13-39)33(47)49-21-23-7-3-2-4-8-23;1-3-25(41)40-16-15-39(17-20(40)10-11-33)26-22-8-6-14-38(27-23(29(30,31)32)9-4-12-34-27)18-24(22)35-28(36-26)42-19-21-7-5-13-37(21)2;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;1-35-13-4-7-20(35)18-38-26-33-23-17-37(25-22(27(28,29)30)9-2-12-32-25)15-5-8-21(23)24(34-26)36-14-3-6-19(16-36)10-11-31;7-5-4(6(8,9)10)2-1-3-11-5;1-2-3(4)5;;;;;;;;/h2-4,7-8,12,14,24-25H,5-6,9-11,15-22H2,1H3;3-4,9,12,20-21H,1,5-8,10,13-19H2,2H3;2-4,7-8,22-23,30H,5-6,9-11,13-20H2,1H3;2,9,12,19-20H,3-8,10,13-18H2,1H3;1-3H;2H,1H2;8*1H2/t24-,25-;20-,21-;22-,23-;19-,20-;;;;;;;;;;/m0000........../s1
• InChIKey: SIMYQFLGGRZFSR-RFAHHYNISA-N
• XLogP: 19.88
• TPSA: 430.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2844.89
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride;sulfane (CID 160844897) is benzyl (2S)-2-(cyanomethyl)-4-[8-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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(c2ncccc2C(F)(F)F)C3)C[C@@H]1CC#N.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CCCN(c1ncccc1C(F)(F)F)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCN(c1nccc(F)c1C(F)(F)F)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCCNC2.Fc1ncccc1C(F)(F)F.S.S.S.S.S.S.S.S.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[8-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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 SIMYQFLGGRZFSR-RFAHHYNISA-N. The full InChI is InChI=1S/C34H38F4N8O3.C29H35F3N8O2.C28H37N7O3.C27H34F3N7O.C6H3F4N.C3H3ClO.8H2S/c1-43-15-5-9-25(43)22-48-32-41-28-20-44(31-29(34(36,37)38)27(35)12-14-40-31)16-6-10-26(28)30(42-32)45-17-18-46(24(19-45)11-13-39)33(47)49-21-23-7-3-2-4-8-23;1-3-25(41)40-16-15-39(17-20(40)10-11-33)26-22-8-6-14-38(27-23(29(30,31)32)9-4-12-34-27)18-24(22)35-28(36-26)42-19-21-7-5-13-37(21)2;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;1-35-13-4-7-20(35)18-38-26-33-23-17-37(25-22(27(28,29)30)9-2-12-32-25)15-5-8-21(23)24(34-26)36-14-3-6-19(16-36)10-11-31;7-5-4(6(8,9)10)2-1-3-11-5;1-2-3(4)5;;;;;;;;/h2-4,7-8,12,14,24-25H,5-6,9-11,15-22H2,1H3;3-4,9,12,20-21H,1,5-8,10,13-19H2,2H3;2-4,7-8,22-23,30H,5-6,9-11,13-20H2,1H3;2,9,12,19-20H,3-8,10,13-18H2,1H3;1-3H;2H,1H2;8*1H2/t24-,25-;20-,21-;22-,23-;19-,20-;;;;;;;;;;/m0000........../s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[8-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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 2844.89 g/mol, XLogP of 19.88, 29 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[8-[4-fluoro-3-(trifluoromethyl)-2-pyridinyl]-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;2-fluoro-3-(trifluoromethyl)pyridine;2-[(3S)-1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperidin-3-yl]acetonitrile;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[3-(trifluoromethyl)-2-pyridinyl]-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 160844897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).