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]-N,N-dimethylpyridine-2-carboxamide

C34H37FN8O3 — CID 166493744

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]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(C(=O)N(C)C)nc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H37FN8O3/c1-40(2)34(45)26-10-8-21(15-37-26)25-9-7-20-12-28(43(31(20)38-25)16-19-5-6-19)32-39-27-11-22(13-29(46-4)30(27)41(32)3)33(44)42-17-23(35)14-24(36)18-42/h7-13,15,19,23-24H,5-6,14,16-18,36H2,1-4H3/t23-,24-/m1/s1
InChIKeyNYQOQBMOHMMNQN-DNQXCXABSA-N
MW624.72 g/mol
LogP4.28
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]-N,N-dimethylpyridine-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]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 166493744) has the molecular formula C34H37FN8O3 and a molecular weight of 624.72 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]-N,N-dimethylpyridine-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]-N,N-dimethylpyridine-2-carboxamide
PubChem CID166493744
Molecular FormulaC34H37FN8O3
Molecular Weight624.72 g/mol
Exact Mass624.30
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]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(C(=O)N(C)C)nc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H37FN8O3/c1-40(2)34(45)26-10-8-21(15-37-26)25-9-7-20-12-28(43(31(20)38-25)16-19-5-6-19)32-39-27-11-22(13-29(46-4)30(27)41(32)3)33(44)42-17-23(35)14-24(36)18-42/h7-13,15,19,23-24H,5-6,14,16-18,36H2,1-4H3/t23-,24-/m1/s1
InChIKeyNYQOQBMOHMMNQN-DNQXCXABSA-N
XLogP4.28
TPSA124.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.72
LogP ≤ 54.28
H-Bond Donors ≤ 51
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]-N,N-dimethylpyridine-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]-N,N-dimethylpyridine-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]-N,N-dimethylpyridine-2-carboxamide (CID 166493744) 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]-N,N-dimethylpyridine-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]-N,N-dimethylpyridine-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]-N,N-dimethylpyridine-2-carboxamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(C(=O)N(C)C)nc5)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]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is NYQOQBMOHMMNQN-DNQXCXABSA-N. The full InChI is InChI=1S/C34H37FN8O3/c1-40(2)34(45)26-10-8-21(15-37-26)25-9-7-20-12-28(43(31(20)38-25)16-19-5-6-19)32-39-27-11-22(13-29(46-4)30(27)41(32)3)33(44)42-17-23(35)14-24(36)18-42/h7-13,15,19,23-24H,5-6,14,16-18,36H2,1-4H3/t23-,24-/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]-N,N-dimethylpyridine-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]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 624.72 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 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]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 166493744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).