N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C22H21F2N5O3S — CID 90043927

IUPACN-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESN#CCC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CO)ccc21
InChIInChI=1S/C22H21F2N5O3S/c23-20(24)17-5-6-18(33-17)21(32)27-22-26-15-10-13(12-30)3-4-16(15)29(22)11-14-2-1-9-28(14)19(31)7-8-25/h3-6,10,14,20,30H,1-2,7,9,11-12H2,(H,26,27,32)/t14-/m1/s1
InChIKeyQHGDMHKEHDUOFF-CQSZACIVSA-N
MW473.51 g/mol
LogP3.68
Rot. Bonds7

About N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 90043927) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID90043927
Molecular FormulaC22H21F2N5O3S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC NameN-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESN#CCC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CO)ccc21
InChIInChI=1S/C22H21F2N5O3S/c23-20(24)17-5-6-18(33-17)21(32)27-22-26-15-10-13(12-30)3-4-16(15)29(22)11-14-2-1-9-28(14)19(31)7-8-25/h3-6,10,14,20,30H,1-2,7,9,11-12H2,(H,26,27,32)/t14-/m1/s1
InChIKeyQHGDMHKEHDUOFF-CQSZACIVSA-N
XLogP3.68
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 90043927) is N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is N#CCC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CO)ccc21.
What is the InChIKey of N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is QHGDMHKEHDUOFF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c23-20(24)17-5-6-18(33-17)21(32)27-22-26-15-10-13(12-30)3-4-16(15)29(22)11-14-2-1-9-28(14)19(31)7-8-25/h3-6,10,14,20,30H,1-2,7,9,11-12H2,(H,26,27,32)/t14-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 90043927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).