(2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid

C20H20F2N4O4S — CID 90045014

IUPAC(2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc2cc(CO)ccc2n1C[C@H]1CCCN1C(=O)O)c1ccc(C(F)F)s1
InChIInChI=1S/C20H20F2N4O4S/c21-17(22)15-5-6-16(31-15)18(28)24-19-23-13-8-11(10-27)3-4-14(13)26(19)9-12-2-1-7-25(12)20(29)30/h3-6,8,12,17,27H,1-2,7,9-10H2,(H,29,30)(H,23,24,28)/t12-/m1/s1
InChIKeyIISAISDFYLKQON-GFCCVEGCSA-N
MW450.47 g/mol
LogP3.92
Rot. Bonds6

About (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid

(2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 90045014) has the molecular formula C20H20F2N4O4S and a molecular weight of 450.47 g/mol. Its IUPAC name is (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID90045014
Molecular FormulaC20H20F2N4O4S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name(2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc2cc(CO)ccc2n1C[C@H]1CCCN1C(=O)O)c1ccc(C(F)F)s1
InChIInChI=1S/C20H20F2N4O4S/c21-17(22)15-5-6-16(31-15)18(28)24-19-23-13-8-11(10-27)3-4-14(13)26(19)9-12-2-1-7-25(12)20(29)30/h3-6,8,12,17,27H,1-2,7,9-10H2,(H,29,30)(H,23,24,28)/t12-/m1/s1
InChIKeyIISAISDFYLKQON-GFCCVEGCSA-N
XLogP3.92
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid (CID 90045014) is (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid is O=C(Nc1nc2cc(CO)ccc2n1C[C@H]1CCCN1C(=O)O)c1ccc(C(F)F)s1.
What is the InChIKey of (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is IISAISDFYLKQON-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F2N4O4S/c21-17(22)15-5-6-16(31-15)18(28)24-19-23-13-8-11(10-27)3-4-14(13)26(19)9-12-2-1-7-25(12)20(29)30/h3-6,8,12,17,27H,1-2,7,9-10H2,(H,29,30)(H,23,24,28)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 450.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90045014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).