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

C32H31F3N6O3 — CID 166493394

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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(-c5cc(O)c(F)cc5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H31F3N6O3/c1-39-29-25(7-18(9-28(29)44-2)32(43)40-14-19(33)10-20(36)15-40)38-31(39)26-8-17-5-6-24(21-11-27(42)23(35)12-22(21)34)37-30(17)41(26)13-16-3-4-16/h5-9,11-12,16,19-20,42H,3-4,10,13-15,36H2,1-2H3/t19-,20-/m1/s1
InChIKeyJTULWEAUHLWOTF-WOJBJXKFSA-N
MW604.63 g/mol
LogP5.17
Rot. Bonds6

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493394) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493394
Molecular FormulaC32H31F3N6O3
Molecular Weight604.63 g/mol
Exact Mass604.24
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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(-c5cc(O)c(F)cc5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H31F3N6O3/c1-39-29-25(7-18(9-28(29)44-2)32(43)40-14-19(33)10-20(36)15-40)38-31(39)26-8-17-5-6-24(21-11-27(42)23(35)12-22(21)34)37-30(17)41(26)13-16-3-4-16/h5-9,11-12,16,19-20,42H,3-4,10,13-15,36H2,1-2H3/t19-,20-/m1/s1
InChIKeyJTULWEAUHLWOTF-WOJBJXKFSA-N
XLogP5.17
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 15602917
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CID 122702847
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702852
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[(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
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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
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(8S)-N-(cyclopropylmethyl)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493394) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)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(-c5cc(O)c(F)cc5F)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is JTULWEAUHLWOTF-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-39-29-25(7-18(9-28(29)44-2)32(43)40-14-19(33)10-20(36)15-40)38-31(39)26-8-17-5-6-24(21-11-27(42)23(35)12-22(21)34)37-30(17)41(26)13-16-3-4-16/h5-9,11-12,16,19-20,42H,3-4,10,13-15,36H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 604.63 g/mol, XLogP of 5.17, 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-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).