(1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H25ClFN7O3 — CID 126618526

IUPAC(1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2cnc(C)cc12
InChIInChI=1S/C30H25ClFN7O3/c1-14-8-19-24(11-33-14)38(37-28(19)15(2)40)12-25(41)39-22-9-16(22)10-23(39)30(42)36-20-5-3-4-18(27(20)32)17-6-7-21-29(26(17)31)35-13-34-21/h3-8,11,13,16,22-23H,9-10,12H2,1-2H3,(H,34,35)(H,36,42)/t16-,22-,23+/m1/s1
InChIKeyTWGIUTNJCIJLJB-AVIJNYRZSA-N
MW586.03 g/mol
LogP4.91
Rot. Bonds6

About (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126618526) has the molecular formula C30H25ClFN7O3 and a molecular weight of 586.03 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126618526
Molecular FormulaC30H25ClFN7O3
Molecular Weight586.03 g/mol
Exact Mass585.17
IUPAC Name(1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2cnc(C)cc12
InChIInChI=1S/C30H25ClFN7O3/c1-14-8-19-24(11-33-14)38(37-28(19)15(2)40)12-25(41)39-22-9-16(22)10-23(39)30(42)36-20-5-3-4-18(27(20)32)17-6-7-21-29(26(17)31)35-13-34-21/h3-8,11,13,16,22-23H,9-10,12H2,1-2H3,(H,34,35)(H,36,42)/t16-,22-,23+/m1/s1
InChIKeyTWGIUTNJCIJLJB-AVIJNYRZSA-N
XLogP4.91
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.03
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126618526) is (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2cnc(C)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is TWGIUTNJCIJLJB-AVIJNYRZSA-N. The full InChI is InChI=1S/C30H25ClFN7O3/c1-14-8-19-24(11-33-14)38(37-28(19)15(2)40)12-25(41)39-22-9-16(22)10-23(39)30(42)36-20-5-3-4-18(27(20)32)17-6-7-21-29(26(17)31)35-13-34-21/h3-8,11,13,16,22-23H,9-10,12H2,1-2H3,(H,34,35)(H,36,42)/t16-,22-,23+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 586.03 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126618526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).