2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide

C33H35FN8O3 — CID 166493382

IUPAC2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C(=O)Nc5ccnc(C)c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H35FN8O3/c1-18-10-24(8-9-36-18)37-32(43)25-7-6-20-12-27(42(30(20)38-25)15-19-4-5-19)31-39-26-11-21(13-28(45-3)29(26)40(31)2)33(44)41-16-22(34)14-23(35)17-41/h6-13,19,22-23H,4-5,14-17,35H2,1-3H3,(H,36,37,43)/t22-,23-/m1/s1
InChIKeyCOAWNECPWYFVRW-DHIUTWEWSA-N
MW610.69 g/mol
LogP4.48
Rot. Bonds7

About 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide

2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 166493382) has the molecular formula C33H35FN8O3 and a molecular weight of 610.69 g/mol. Its IUPAC name is 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID166493382
Molecular FormulaC33H35FN8O3
Molecular Weight610.69 g/mol
Exact Mass610.28
IUPAC Name2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C(=O)Nc5ccnc(C)c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H35FN8O3/c1-18-10-24(8-9-36-18)37-32(43)25-7-6-20-12-27(42(30(20)38-25)15-19-4-5-19)31-39-26-11-21(13-28(45-3)29(26)40(31)2)33(44)41-16-22(34)14-23(35)17-41/h6-13,19,22-23H,4-5,14-17,35H2,1-3H3,(H,36,37,43)/t22-,23-/m1/s1
InChIKeyCOAWNECPWYFVRW-DHIUTWEWSA-N
XLogP4.48
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide (CID 166493382) is 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C(=O)Nc5ccnc(C)c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is COAWNECPWYFVRW-DHIUTWEWSA-N. The full InChI is InChI=1S/C33H35FN8O3/c1-18-10-24(8-9-36-18)37-32(43)25-7-6-20-12-27(42(30(20)38-25)15-19-4-5-19)31-39-26-11-21(13-28(45-3)29(26)40(31)2)33(44)41-16-22(34)14-23(35)17-41/h6-13,19,22-23H,4-5,14-17,35H2,1-3H3,(H,36,37,43)/t22-,23-/m1/s1.
What are the key properties of 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide?
2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 166493382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).