2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide

C32H39F2N7O2 — CID 167416856

IUPAC2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide
SMILESC[C@@H](NC(=O)C(C)(C)C)c1ccc2cc(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C32H39F2N7O2/c1-17(36-31(43)32(2,3)4)23-9-8-19-12-27(41(28(19)37-23)16-18-6-7-18)29-38-24-13-20(22(34)14-26(24)40(29)5)30(42)39-25-15-35-11-10-21(25)33/h8-9,12-14,17-18,21,25,35H,6-7,10-11,15-16H2,1-5H3,(H,36,43)(H,39,42)/t17-,21+,25+/m1/s1
InChIKeyBDRQEGWZTVLHPI-SAQVGAHLSA-N
MW591.71 g/mol
LogP4.79
Rot. Bonds7

About 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide

2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 167416856) has the molecular formula C32H39F2N7O2 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide
PubChem CID167416856
Molecular FormulaC32H39F2N7O2
Molecular Weight591.71 g/mol
Exact Mass591.31
IUPAC Name2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide
SMILESC[C@@H](NC(=O)C(C)(C)C)c1ccc2cc(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C32H39F2N7O2/c1-17(36-31(43)32(2,3)4)23-9-8-19-12-27(41(28(19)37-23)16-18-6-7-18)29-38-24-13-20(22(34)14-26(24)40(29)5)30(42)39-25-15-35-11-10-21(25)33/h8-9,12-14,17-18,21,25,35H,6-7,10-11,15-16H2,1-5H3,(H,36,43)(H,39,42)/t17-,21+,25+/m1/s1
InChIKeyBDRQEGWZTVLHPI-SAQVGAHLSA-N
XLogP4.79
TPSA105.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide (CID 167416856) is 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide is C[C@@H](NC(=O)C(C)(C)C)c1ccc2cc(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C)n(CC3CC3)c2n1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is BDRQEGWZTVLHPI-SAQVGAHLSA-N. The full InChI is InChI=1S/C32H39F2N7O2/c1-17(36-31(43)32(2,3)4)23-9-8-19-12-27(41(28(19)37-23)16-18-6-7-18)29-38-24-13-20(22(34)14-26(24)40(29)5)30(42)39-25-15-35-11-10-21(25)33/h8-9,12-14,17-18,21,25,35H,6-7,10-11,15-16H2,1-5H3,(H,36,43)(H,39,42)/t17-,21+,25+/m1/s1.
What are the key properties of 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 167416856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).