3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate

C111H101BrCl5F10N17O17S2 — CID 165012998

About 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate

3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate (PubChem CID 165012998) has the molecular formula C111H101BrCl5F10N17O17S2 and a molecular weight of 2456.41 g/mol. Its IUPAC name is 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate.

Molecular Properties

• Compound Name: 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate
• PubChem CID: 165012998
• Molecular Formula: C111H101BrCl5F10N17O17S2
• Molecular Weight: 2456.41 g/mol
• Exact Mass: 2451.45
• IUPAC Name: 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate
• SMILES: COC(=O)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.COC(=O)c1cc(Cl)cc(Br)c1.O=C(NC1CCS(=O)(=O)CC1)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.O=C(O)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)(F)CC1.O=C(c1cnc2c(ccn2-c2cc(Cl)cc(C(=O)N3CCS(=O)(=O)CC3)c2)c1)N1CCC(F)(F)CC1
• InChI: InChI=1S/C25H25ClF2N4O4S.C24H23ClF2N4O4S.C21H18ClF2N3O3.C20H16ClF2N3O3.C13H13F2N3O.C8H6BrClO2/c26-19-12-17(23(33)30-20-2-9-37(35,36)10-3-20)13-21(14-19)32-6-1-16-11-18(15-29-22(16)32)24(34)31-7-4-25(27,28)5-8-31;25-19-12-17(22(32)30-7-9-36(34,35)10-8-30)13-20(14-19)31-4-1-16-11-18(15-28-21(16)31)23(33)29-5-2-24(26,27)3-6-29;1-30-20(29)14-9-16(22)11-17(10-14)27-5-2-13-8-15(12-25-18(13)27)19(28)26-6-3-21(23,24)4-7-26;21-15-8-13(19(28)29)9-16(10-15)26-4-1-12-7-14(11-24-17(12)26)18(27)25-5-2-20(22,23)3-6-25;14-13(15)2-5-18(6-3-13)12(19)10-7-9-1-4-16-11(9)17-8-10;1-12-8(11)5-2-6(9)4-7(10)3-5/h1,6,11-15,20H,2-5,7-10H2,(H,30,33);1,4,11-15H,2-3,5-10H2;2,5,8-12H,3-4,6-7H2,1H3;1,4,7-11H,2-3,5-6H2,(H,28,29);1,4,7-8H,2-3,5-6H2,(H,16,17);2-4H,1H3
• InChIKey: JZFWRFHAGPLGCA-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 409.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2456.41
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?

The IUPAC name of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate (CID 165012998) is 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate.

What is the SMILES notation for 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?

The canonical SMILES for 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate is COC(=O)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.COC(=O)c1cc(Cl)cc(Br)c1.O=C(NC1CCS(=O)(=O)CC1)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.O=C(O)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)(F)CC1.O=C(c1cnc2c(ccn2-c2cc(Cl)cc(C(=O)N3CCS(=O)(=O)CC3)c2)c1)N1CCC(F)(F)CC1.

What is the InChIKey of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?

The InChIKey is JZFWRFHAGPLGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4S.C24H23ClF2N4O4S.C21H18ClF2N3O3.C20H16ClF2N3O3.C13H13F2N3O.C8H6BrClO2/c26-19-12-17(23(33)30-20-2-9-37(35,36)10-3-20)13-21(14-19)32-6-1-16-11-18(15-29-22(16)32)24(34)31-7-4-25(27,28)5-8-31;25-19-12-17(22(32)30-7-9-36(34,35)10-8-30)13-20(14-19)31-4-1-16-11-18(15-28-21(16)31)23(33)29-5-2-24(26,27)3-6-29;1-30-20(29)14-9-16(22)11-17(10-14)27-5-2-13-8-15(12-25-18(13)27)19(28)26-6-3-21(23,24)4-7-26;21-15-8-13(19(28)29)9-16(10-15)26-4-1-12-7-14(11-24-17(12)26)18(27)25-5-2-20(22,23)3-6-25;14-13(15)2-5-18(6-3-13)12(19)10-7-9-1-4-16-11(9)17-8-10;1-12-8(11)5-2-6(9)4-7(10)3-5/h1,6,11-15,20H,2-5,7-10H2,(H,30,33);1,4,11-15H,2-3,5-10H2;2,5,8-12H,3-4,6-7H2,1H3;1,4,7-11H,2-3,5-6H2,(H,28,29);1,4,7-8H,2-3,5-6H2,(H,16,17);2-4H,1H3.

What are the key properties of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?

3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate has a molecular weight of 2456.41 g/mol, XLogP of 21.19, 15 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid;3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide;[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 3-bromo-5-chlorobenzoate;methyl 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoate is sourced from PubChem (CID 165012998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).