6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

C35H35F2N7O3 — CID 166493257

IUPAC6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cc(F)c6c(c5)CCC(=O)N6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H35F2N7O3/c1-42-32-27(11-22(13-29(32)47-2)35(46)43-16-23(36)14-24(38)17-43)40-34(42)28-12-20-5-7-26(39-33(20)44(28)15-18-3-4-18)21-9-19-6-8-30(45)41-31(19)25(37)10-21/h5,7,9-13,18,23-24H,3-4,6,8,14-17,38H2,1-2H3,(H,41,45)/t23-,24-/m1/s1
InChIKeyXBNJWGWZXZIHPY-DNQXCXABSA-N
MW639.71 g/mol
LogP5.21
Rot. Bonds6

About 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 166493257) has the molecular formula C35H35F2N7O3 and a molecular weight of 639.71 g/mol. Its IUPAC name is 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID166493257
Molecular FormulaC35H35F2N7O3
Molecular Weight639.71 g/mol
Exact Mass639.28
IUPAC Name6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cc(F)c6c(c5)CCC(=O)N6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H35F2N7O3/c1-42-32-27(11-22(13-29(32)47-2)35(46)43-16-23(36)14-24(38)17-43)40-34(42)28-12-20-5-7-26(39-33(20)44(28)15-18-3-4-18)21-9-19-6-8-30(45)41-31(19)25(37)10-21/h5,7,9-13,18,23-24H,3-4,6,8,14-17,38H2,1-2H3,(H,41,45)/t23-,24-/m1/s1
InChIKeyXBNJWGWZXZIHPY-DNQXCXABSA-N
XLogP5.21
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

Gsk484
CID 86340175
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(pyrrolidin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571815
(R)-N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571816
[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702847
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702852
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702937
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702951
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 137549996
c-Myc inhibitor 10
CID 137550086
4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxamide
CID 137551179
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 138466108
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 142541487

Frequently Asked Questions

What is the IUPAC name of 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 166493257) is 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cc(F)c6c(c5)CCC(=O)N6)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is XBNJWGWZXZIHPY-DNQXCXABSA-N. The full InChI is InChI=1S/C35H35F2N7O3/c1-42-32-27(11-22(13-29(32)47-2)35(46)43-16-23(36)14-24(38)17-43)40-34(42)28-12-20-5-7-26(39-33(20)44(28)15-18-3-4-18)21-9-19-6-8-30(45)41-31(19)25(37)10-21/h5,7,9-13,18,23-24H,3-4,6,8,14-17,38H2,1-2H3,(H,41,45)/t23-,24-/m1/s1.
What are the key properties of 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 639.71 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 166493257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).