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

C29H31FN6O3S — CID 146261819

IUPAC2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3C[C@H]2CCCN2c2ncc(F)cn2)cc1
InChIInChI=1S/C29H31FN6O3S/c1-2-40(38,39)24-10-5-19(6-11-24)15-31-28(37)21-9-12-26-25(14-21)34-27(20-7-8-20)36(26)18-23-4-3-13-35(23)29-32-16-22(30)17-33-29/h5-6,9-12,14,16-17,20,23H,2-4,7-8,13,15,18H2,1H3,(H,31,37)/t23-/m1/s1
InChIKeyPXZVYIYYIISSAN-HSZRJFAPSA-N
MW562.67 g/mol
LogP4.24
Rot. Bonds9

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

2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 146261819) 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-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID146261819
Molecular FormulaC29H31FN6O3S
Molecular Weight562.67 g/mol
Exact Mass562.22
IUPAC Name2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3C[C@H]2CCCN2c2ncc(F)cn2)cc1
InChIInChI=1S/C29H31FN6O3S/c1-2-40(38,39)24-10-5-19(6-11-24)15-31-28(37)21-9-12-26-25(14-21)34-27(20-7-8-20)36(26)18-23-4-3-13-35(23)29-32-16-22(30)17-33-29/h5-6,9-12,14,16-17,20,23H,2-4,7-8,13,15,18H2,1H3,(H,31,37)/t23-/m1/s1
InChIKeyPXZVYIYYIISSAN-HSZRJFAPSA-N
XLogP4.24
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 ≤ 54.24
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-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide (CID 146261819) is 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3C[C@H]2CCCN2c2ncc(F)cn2)cc1.
What is the InChIKey of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is PXZVYIYYIISSAN-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31FN6O3S/c1-2-40(38,39)24-10-5-19(6-11-24)15-31-28(37)21-9-12-26-25(14-21)34-27(20-7-8-20)36(26)18-23-4-3-13-35(23)29-32-16-22(30)17-33-29/h5-6,9-12,14,16-17,20,23H,2-4,7-8,13,15,18H2,1H3,(H,31,37)/t23-/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide?
2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 4.24, 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-[[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146261819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).