tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride

C121H119BBrClF11N13O9 — CID 160894760

About tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride

tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride (PubChem CID 160894760) has the molecular formula C121H119BBrClF11N13O9 and a molecular weight of 2234.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride
• PubChem CID: 160894760
• Molecular Formula: C121H119BBrClF11N13O9
• Molecular Weight: 2234.51 g/mol
• Exact Mass: 2231.80
• IUPAC Name: tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride
• SMILES: CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br.CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.Cc1cc(C2CC2)n(CC(=O)O)n1.Cl.N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)(F)F)cc1C1CC1
• InChI: InChI=1S/C31H25F5N4O.C27H26F2N2O2.C21H17F2N3.C19H20BrF2NO2.C14H18BNO2.C9H12N2O2.ClH/c32-23-10-18(11-24(33)14-23)9-21(13-25(41)17-40-28(19-6-7-19)15-29(39-40)31(34,35)36)30-26(4-2-8-37-30)22-12-20-3-1-5-27(20)38-16-22;1-27(2,3)33-25(32)14-19(10-17-11-21(28)15-22(29)12-17)26-23(7-5-9-30-26)20-13-18-6-4-8-24(18)31-16-20;22-16-7-13(8-17(23)11-16)9-19(24)21-18(4-2-6-25-21)15-10-14-3-1-5-20(14)26-12-15;1-19(2,3)25-17(24)10-13(18-16(20)5-4-6-23-18)7-12-8-14(21)11-15(22)9-12;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11;1-6-4-8(7-2-3-7)11(10-6)5-9(12)13;/h1-4,8,10-12,14-16,19,21H,5-7,9,13,17H2;4-7,9,11-13,15-16,19H,8,10,14H2,1-3H3;1-4,6-8,10-12,19H,5,9,24H2;4-6,8-9,11,13H,7,10H2,1-3H3;5-6,8-9H,7H2,1-4H3;4,7H,2-3,5H2,1H3,(H,12,13);1H/t21-;2*19-;13-;;;/m1101.../s1
• InChIKey: XLTNWPCTSDUMLG-AARMAERGSA-N
• XLogP: 26.06
• TPSA: 290.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2234.51
LogP ≤ 5	26.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride?

The IUPAC name of tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride (CID 160894760) is tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride.

What is the SMILES notation for tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride?

The canonical SMILES for tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br.CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.Cc1cc(C2CC2)n(CC(=O)O)n1.Cl.N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)(F)F)cc1C1CC1.

What is the InChIKey of tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride?

The InChIKey is XLTNWPCTSDUMLG-AARMAERGSA-N. The full InChI is InChI=1S/C31H25F5N4O.C27H26F2N2O2.C21H17F2N3.C19H20BrF2NO2.C14H18BNO2.C9H12N2O2.ClH/c32-23-10-18(11-24(33)14-23)9-21(13-25(41)17-40-28(19-6-7-19)15-29(39-40)31(34,35)36)30-26(4-2-8-37-30)22-12-20-3-1-5-27(20)38-16-22;1-27(2,3)33-25(32)14-19(10-17-11-21(28)15-22(29)12-17)26-23(7-5-9-30-26)20-13-18-6-4-8-24(18)31-16-20;22-16-7-13(8-17(23)11-16)9-19(24)21-18(4-2-6-25-21)15-10-14-3-1-5-20(14)26-12-15;1-19(2,3)25-17(24)10-13(18-16(20)5-4-6-23-18)7-12-8-14(21)11-15(22)9-12;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11;1-6-4-8(7-2-3-7)11(10-6)5-9(12)13;/h1-4,8,10-12,14-16,19,21H,5-7,9,13,17H2;4-7,9,11-13,15-16,19H,8,10,14H2,1-3H3;1-4,6-8,10-12,19H,5,9,24H2;4-6,8-9,11,13H,7,10H2,1-3H3;5-6,8-9H,7H2,1-4H3;4,7H,2-3,5H2,1H3,(H,12,13);1H/t21-;2*19-;13-;;;/m1101.../s1.

What are the key properties of tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride?

tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride has a molecular weight of 2234.51 g/mol, XLogP of 26.06, 28 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;hydrochloride is sourced from PubChem (CID 160894760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).