2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide

C29H31FN6O3S — CID 146261818

IUPAC2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3C[C@H]2CCN(c3ncc(F)cn3)C2)cc1
InChIInChI=1S/C29H31FN6O3S/c1-2-40(38,39)24-8-3-19(4-9-24)14-31-28(37)22-7-10-26-25(13-22)34-27(21-5-6-21)36(26)18-20-11-12-35(17-20)29-32-15-23(30)16-33-29/h3-4,7-10,13,15-16,20-21H,2,5-6,11-12,14,17-18H2,1H3,(H,31,37)/t20-/m0/s1
InChIKeyZGKSJNHXECKRCJ-FQEVSTJZSA-N
MW562.67 g/mol
LogP4.09
Rot. Bonds9

About 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide

2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 146261818) has the molecular formula C29H31FN6O3S and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide
PubChem CID146261818
Molecular FormulaC29H31FN6O3S
Molecular Weight562.67 g/mol
Exact Mass562.22
IUPAC Name2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3C[C@H]2CCN(c3ncc(F)cn3)C2)cc1
InChIInChI=1S/C29H31FN6O3S/c1-2-40(38,39)24-8-3-19(4-9-24)14-31-28(37)22-7-10-26-25(13-22)34-27(21-5-6-21)36(26)18-20-11-12-35(17-20)29-32-15-23(30)16-33-29/h3-4,7-10,13,15-16,20-21H,2,5-6,11-12,14,17-18H2,1H3,(H,31,37)/t20-/m0/s1
InChIKeyZGKSJNHXECKRCJ-FQEVSTJZSA-N
XLogP4.09
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide (CID 146261818) is 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3C[C@H]2CCN(c3ncc(F)cn3)C2)cc1.
What is the InChIKey of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is ZGKSJNHXECKRCJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31FN6O3S/c1-2-40(38,39)24-8-3-19(4-9-24)14-31-28(37)22-7-10-26-25(13-22)34-27(21-5-6-21)36(26)18-20-11-12-35(17-20)29-32-15-23(30)16-33-29/h3-4,7-10,13,15-16,20-21H,2,5-6,11-12,14,17-18H2,1H3,(H,31,37)/t20-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide?
2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(3R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146261818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).