[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H35FN6O3 — CID 166494575

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(O)cc5C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H35FN6O3/c1-18-10-24(41)7-8-25(18)26-9-6-20-12-28(40(31(20)36-26)15-19-4-5-19)32-37-27-11-21(13-29(43-3)30(27)38(32)2)33(42)39-16-22(34)14-23(35)17-39/h6-13,19,22-23,41H,4-5,14-17,35H2,1-3H3/t22-,23-/m1/s1
InChIKeyUFCJHQMXNRIBIP-DHIUTWEWSA-N
MW582.68 g/mol
LogP5.20
Rot. Bonds6

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494575) has the molecular formula C33H35FN6O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166494575
Molecular FormulaC33H35FN6O3
Molecular Weight582.68 g/mol
Exact Mass582.28
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(O)cc5C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H35FN6O3/c1-18-10-24(41)7-8-25(18)26-9-6-20-12-28(40(31(20)36-26)15-19-4-5-19)32-37-27-11-21(13-29(43-3)30(27)38(32)2)33(42)39-16-22(34)14-23(35)17-39/h6-13,19,22-23,41H,4-5,14-17,35H2,1-3H3/t22-,23-/m1/s1
InChIKeyUFCJHQMXNRIBIP-DHIUTWEWSA-N
XLogP5.20
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Related Compounds

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]-4-methylpyridine-2-carboxamide
CID 166494273
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-3-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493632
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(hydroxymethyl)-3-methoxyphenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493673
4-[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]-1-methylpyridin-2-one
CID 166494401
methyl 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]-2-hydroxybenzoate
CID 166494282
1-[3-[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]azetidin-1-yl]ethanone
CID 166493967
7-[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]-1H-quinolin-2-one
CID 166493406
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494208
N-[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]-4-chloro-2-pyridinyl]acetamide
CID 166494424
1-[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]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 166494352
4-[4-[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]phenyl]azetidin-2-one
CID 166494231
4-[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]-2-chlorobenzamide
CID 166494489

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494575) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc(O)cc5C)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is UFCJHQMXNRIBIP-DHIUTWEWSA-N. The full InChI is InChI=1S/C33H35FN6O3/c1-18-10-24(41)7-8-25(18)26-9-6-20-12-28(40(31(20)36-26)15-19-4-5-19)32-37-27-11-21(13-29(43-3)30(27)38(32)2)33(42)39-16-22(34)14-23(35)17-39/h6-13,19,22-23,41H,4-5,14-17,35H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 582.68 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).