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

C19H20F2N4O2S — CID 90045197

IUPAC5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc2cc(CO)ccc2n1C[C@H]1CCCN1)c1ccc(C(F)F)s1
InChIInChI=1S/C19H20F2N4O2S/c20-17(21)15-5-6-16(28-15)18(27)24-19-23-13-8-11(10-26)3-4-14(13)25(19)9-12-2-1-7-22-12/h3-6,8,12,17,22,26H,1-2,7,9-10H2,(H,23,24,27)/t12-/m1/s1
InChIKeyCNPMJKNWDQAAIN-GFCCVEGCSA-N
MW406.46 g/mol
LogP3.53
Rot. Bonds6

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

5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 90045197) has the molecular formula C19H20F2N4O2S and a molecular weight of 406.46 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID90045197
Molecular FormulaC19H20F2N4O2S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc2cc(CO)ccc2n1C[C@H]1CCCN1)c1ccc(C(F)F)s1
InChIInChI=1S/C19H20F2N4O2S/c20-17(21)15-5-6-16(28-15)18(27)24-19-23-13-8-11(10-26)3-4-14(13)25(19)9-12-2-1-7-22-12/h3-6,8,12,17,22,26H,1-2,7,9-10H2,(H,23,24,27)/t12-/m1/s1
InChIKeyCNPMJKNWDQAAIN-GFCCVEGCSA-N
XLogP3.53
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 90045197) is 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide is O=C(Nc1nc2cc(CO)ccc2n1C[C@H]1CCCN1)c1ccc(C(F)F)s1.
What is the InChIKey of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is CNPMJKNWDQAAIN-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20F2N4O2S/c20-17(21)15-5-6-16(28-15)18(27)24-19-23-13-8-11(10-26)3-4-14(13)25(19)9-12-2-1-7-22-12/h3-6,8,12,17,22,26H,1-2,7,9-10H2,(H,23,24,27)/t12-/m1/s1.
What are the key properties of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 90045197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).