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-methoxypyridine-2-carboxamide

C33H35FN8O4 — CID 166493429

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-methoxypyridine-2-carboxamide
SMILESCOc1cc(-c2ccc3cc(-c4nc5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(OC)c5n4C)n(CC4CC4)c3n2)cnc1C(N)=O
InChIInChI=1S/C33H35FN8O4/c1-40-29-24(8-19(10-27(29)46-3)33(44)41-15-21(34)12-22(35)16-41)39-32(40)25-9-18-6-7-23(38-31(18)42(25)14-17-4-5-17)20-11-26(45-2)28(30(36)43)37-13-20/h6-11,13,17,21-22H,4-5,12,14-16,35H2,1-3H3,(H2,36,43)/t21-,22-/m1/s1
InChIKeyOZDBDVGPTOFGHD-FGZHOGPDSA-N
MW626.69 g/mol
LogP3.69
Rot. Bonds8

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-methoxypyridine-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-methoxypyridine-2-carboxamide (PubChem CID 166493429) has the molecular formula C33H35FN8O4 and a molecular weight of 626.69 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-methoxypyridine-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-methoxypyridine-2-carboxamide
PubChem CID166493429
Molecular FormulaC33H35FN8O4
Molecular Weight626.69 g/mol
Exact Mass626.28
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-methoxypyridine-2-carboxamide
SMILESCOc1cc(-c2ccc3cc(-c4nc5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(OC)c5n4C)n(CC4CC4)c3n2)cnc1C(N)=O
InChIInChI=1S/C33H35FN8O4/c1-40-29-24(8-19(10-27(29)46-3)33(44)41-15-21(34)12-22(35)16-41)39-32(40)25-9-18-6-7-23(38-31(18)42(25)14-17-4-5-17)20-11-26(45-2)28(30(36)43)37-13-20/h6-11,13,17,21-22H,4-5,12,14-16,35H2,1-3H3,(H2,36,43)/t21-,22-/m1/s1
InChIKeyOZDBDVGPTOFGHD-FGZHOGPDSA-N
XLogP3.69
TPSA156.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.69
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-methoxypyridine-2-carboxamide with MolForge

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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-methoxypyridine-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-methoxypyridine-2-carboxamide (CID 166493429) 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-methoxypyridine-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-methoxypyridine-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-methoxypyridine-2-carboxamide is COc1cc(-c2ccc3cc(-c4nc5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(OC)c5n4C)n(CC4CC4)c3n2)cnc1C(N)=O.
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-methoxypyridine-2-carboxamide?
The InChIKey is OZDBDVGPTOFGHD-FGZHOGPDSA-N. The full InChI is InChI=1S/C33H35FN8O4/c1-40-29-24(8-19(10-27(29)46-3)33(44)41-15-21(34)12-22(35)16-41)39-32(40)25-9-18-6-7-23(38-31(18)42(25)14-17-4-5-17)20-11-26(45-2)28(30(36)43)37-13-20/h6-11,13,17,21-22H,4-5,12,14-16,35H2,1-3H3,(H2,36,43)/t21-,22-/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-methoxypyridine-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-methoxypyridine-2-carboxamide has a molecular weight of 626.69 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-methoxypyridine-2-carboxamide is sourced from PubChem (CID 166493429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).