5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide

C32H32F2N8O3 — CID 166493647

IUPAC5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc(C(N)=O)c(F)c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H32F2N8O3/c1-40-28-24(8-18(10-26(28)45-2)32(44)41-14-20(33)11-21(35)15-41)39-31(40)25-9-17-5-6-23(38-30(17)42(25)13-16-3-4-16)19-7-22(34)27(29(36)43)37-12-19/h5-10,12,16,20-21H,3-4,11,13-15,35H2,1-2H3,(H2,36,43)/t20-,21-/m1/s1
InChIKeyKHEDJSBUTJZPQW-NHCUHLMSSA-N
MW614.66 g/mol
LogP3.82
Rot. Bonds7

About 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide

5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide (PubChem CID 166493647) has the molecular formula C32H32F2N8O3 and a molecular weight of 614.66 g/mol. Its IUPAC name is 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide
PubChem CID166493647
Molecular FormulaC32H32F2N8O3
Molecular Weight614.66 g/mol
Exact Mass614.26
IUPAC Name5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc(C(N)=O)c(F)c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H32F2N8O3/c1-40-28-24(8-18(10-26(28)45-2)32(44)41-14-20(33)11-21(35)15-41)39-31(40)25-9-17-5-6-23(38-30(17)42(25)13-16-3-4-16)19-7-22(34)27(29(36)43)37-12-19/h5-10,12,16,20-21H,3-4,11,13-15,35H2,1-2H3,(H2,36,43)/t20-,21-/m1/s1
InChIKeyKHEDJSBUTJZPQW-NHCUHLMSSA-N
XLogP3.82
TPSA147.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide?
The IUPAC name of 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide (CID 166493647) is 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide?
The canonical SMILES for 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc(C(N)=O)c(F)c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide?
The InChIKey is KHEDJSBUTJZPQW-NHCUHLMSSA-N. The full InChI is InChI=1S/C32H32F2N8O3/c1-40-28-24(8-18(10-26(28)45-2)32(44)41-14-20(33)11-21(35)15-41)39-31(40)25-9-17-5-6-23(38-30(17)42(25)13-16-3-4-16)19-7-22(34)27(29(36)43)37-12-19/h5-10,12,16,20-21H,3-4,11,13-15,35H2,1-2H3,(H2,36,43)/t20-,21-/m1/s1.
What are the key properties of 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide?
5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide has a molecular weight of 614.66 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-fluoropyridine-2-carboxamide is sourced from PubChem (CID 166493647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).