(3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

C22H20FN5O3S — CID 90404894

IUPAC(3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(C#N)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H20FN5O3S/c1-27-13-21(25-14-27)32(30,31)28-11-19(16-5-7-17(23)8-6-16)20(12-28)22(29)26-18-4-2-3-15(9-18)10-24/h2-9,13-14,19-20H,11-12H2,1H3,(H,26,29)/t19-,20+/m0/s1
InChIKeyCVRRXTLMJYRQKP-VQTJNVASSA-N
MW453.50 g/mol
LogP2.47
Rot. Bonds5

About (3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

(3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 90404894) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is (3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
PubChem CID90404894
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name(3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(C#N)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H20FN5O3S/c1-27-13-21(25-14-27)32(30,31)28-11-19(16-5-7-17(23)8-6-16)20(12-28)22(29)26-18-4-2-3-15(9-18)10-24/h2-9,13-14,19-20H,11-12H2,1H3,(H,26,29)/t19-,20+/m0/s1
InChIKeyCVRRXTLMJYRQKP-VQTJNVASSA-N
XLogP2.47
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (CID 90404894) is (3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(C#N)c3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is CVRRXTLMJYRQKP-VQTJNVASSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-27-13-21(25-14-27)32(30,31)28-11-19(16-5-7-17(23)8-6-16)20(12-28)22(29)26-18-4-2-3-15(9-18)10-24/h2-9,13-14,19-20H,11-12H2,1H3,(H,26,29)/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
(3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-cyanophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90404894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).