tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

C29H30FN7O2 — CID 139392857

IUPACtert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCc1cc(F)cc2[nH]c(-c3cnc(C#N)c(-c4ccncc4)c3N3CC[C@](C)(NC(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C29H30FN7O2/c1-17-12-19(30)13-21-24(17)35-26(34-21)20-15-33-22(14-31)23(18-6-9-32-10-7-18)25(20)37-11-8-29(5,16-37)36-27(38)39-28(2,3)4/h6-7,9-10,12-13,15H,8,11,16H2,1-5H3,(H,34,35)(H,36,38)/t29-/m0/s1
InChIKeyZSNMJWDAXLTOBF-LJAQVGFWSA-N
MW527.60 g/mol
LogP5.50
Rot. Bonds4

About tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (PubChem CID 139392857) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
PubChem CID139392857
Molecular FormulaC29H30FN7O2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC Nametert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCc1cc(F)cc2[nH]c(-c3cnc(C#N)c(-c4ccncc4)c3N3CC[C@](C)(NC(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C29H30FN7O2/c1-17-12-19(30)13-21-24(17)35-26(34-21)20-15-33-22(14-31)23(18-6-9-32-10-7-18)25(20)37-11-8-29(5,16-37)36-27(38)39-28(2,3)4/h6-7,9-10,12-13,15H,8,11,16H2,1-5H3,(H,34,35)(H,36,38)/t29-/m0/s1
InChIKeyZSNMJWDAXLTOBF-LJAQVGFWSA-N
XLogP5.50
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (CID 139392857) is tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is Cc1cc(F)cc2[nH]c(-c3cnc(C#N)c(-c4ccncc4)c3N3CC[C@](C)(NC(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The InChIKey is ZSNMJWDAXLTOBF-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-17-12-19(30)13-21-24(17)35-26(34-21)20-15-33-22(14-31)23(18-6-9-32-10-7-18)25(20)37-11-8-29(5,16-37)36-27(38)39-28(2,3)4/h6-7,9-10,12-13,15H,8,11,16H2,1-5H3,(H,34,35)(H,36,38)/t29-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate has a molecular weight of 527.60 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139392857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).