[4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone

C95H99Cl7F11N17O8S — CID 157339034

About [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone

[4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 157339034) has the molecular formula C95H99Cl7F11N17O8S and a molecular weight of 2096.16 g/mol. Its IUPAC name is [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
• PubChem CID: 157339034
• Molecular Formula: C95H99Cl7F11N17O8S
• Molecular Weight: 2096.16 g/mol
• Exact Mass: 2091.52
• IUPAC Name: [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
• SMILES: CC(=O)C[C@H]1CCN(C(=O)c2cnc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@H]1C.CCC1CCN(C(=O)c2cnc(C)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1.Cc1cc(C(C)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)N3CCOCC3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c1Cl)n2C
• InChI: InChI=1S/C26H27Cl2F3N4O2.C25H28ClF3N4O.C22H22Cl2F3N5O3S.C22H22Cl2F2N4O2/c1-13-7-21(26(29,30)31)33-24-18(13)9-17(34(24)4)10-19-22(27)20(11-32-23(19)28)25(37)35-6-5-16(8-15(3)36)14(2)12-35;1-5-16-6-8-33(9-7-16)24(34)20-13-30-15(3)19(22(20)26)12-17-11-18-14(2)10-21(25(27,28)29)31-23(18)32(17)4;1-12-8-17(22(25,26)27)29-20-14(12)9-13(30(20)2)10-15-18(23)16(11-28-19(15)24)21(33)31-4-6-32(7-5-31)36(3,34)35;1-12-8-17(22(2,25)26)28-20-14(12)9-13(29(20)3)10-15-18(23)16(11-27-19(15)24)21(31)30-4-6-32-7-5-30/h7,9,11,14,16H,5-6,8,10,12H2,1-4H3;10-11,13,16H,5-9,12H2,1-4H3;8-9,11H,4-7,10H2,1-3H3;8-9,11H,4-7,10H2,1-3H3/t14-,16-;;;/m1.../s1
• InChIKey: BGEIGRDNCPBFMF-ICQUWQDRSA-N
• XLogP: 21.05
• TPSA: 267.76 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.16
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The IUPAC name of [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 157339034) is [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The canonical SMILES for [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone is CC(=O)C[C@H]1CCN(C(=O)c2cnc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)C[C@H]1C.CCC1CCN(C(=O)c2cnc(C)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1.Cc1cc(C(C)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)N3CCOCC3)c1Cl)n2C.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c1Cl)n2C.

What is the InChIKey of [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The InChIKey is BGEIGRDNCPBFMF-ICQUWQDRSA-N. The full InChI is InChI=1S/C26H27Cl2F3N4O2.C25H28ClF3N4O.C22H22Cl2F3N5O3S.C22H22Cl2F2N4O2/c1-13-7-21(26(29,30)31)33-24-18(13)9-17(34(24)4)10-19-22(27)20(11-32-23(19)28)25(37)35-6-5-16(8-15(3)36)14(2)12-35;1-5-16-6-8-33(9-7-16)24(34)20-13-30-15(3)19(22(20)26)12-17-11-18-14(2)10-21(25(27,28)29)31-23(18)32(17)4;1-12-8-17(22(25,26)27)29-20-14(12)9-13(30(20)2)10-15-18(23)16(11-28-19(15)24)21(33)31-4-6-32(7-5-31)36(3,34)35;1-12-8-17(22(2,25)26)28-20-14(12)9-13(29(20)3)10-15-18(23)16(11-27-19(15)24)21(31)30-4-6-32-7-5-30/h7,9,11,14,16H,5-6,8,10,12H2,1-4H3;10-11,13,16H,5-9,12H2,1-4H3;8-9,11H,4-7,10H2,1-3H3;8-9,11H,4-7,10H2,1-3H3/t14-,16-;;;/m1.../s1.

What are the key properties of [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone?

[4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 2096.16 g/mol, XLogP of 21.05, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 157339034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).