(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C21H22FN5O3S — CID 90406762

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccn3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H22FN5O3S/c1-26-13-20(25-14-26)31(29,30)27-11-18(15-5-7-16(22)8-6-15)19(12-27)21(28)24-10-17-4-2-3-9-23-17/h2-9,13-14,18-19H,10-12H2,1H3,(H,24,28)/t18-,19+/m0/s1
InChIKeyLJBKWDDPLABXMZ-RBUKOAKNSA-N
MW443.50 g/mol
LogP1.67
Rot. Bonds6

About (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 90406762) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID90406762
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccn3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H22FN5O3S/c1-26-13-20(25-14-26)31(29,30)27-11-18(15-5-7-16(22)8-6-15)19(12-27)21(28)24-10-17-4-2-3-9-23-17/h2-9,13-14,18-19H,10-12H2,1H3,(H,24,28)/t18-,19+/m0/s1
InChIKeyLJBKWDDPLABXMZ-RBUKOAKNSA-N
XLogP1.67
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 90406762) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccn3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is LJBKWDDPLABXMZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-26-13-20(25-14-26)31(29,30)27-11-18(15-5-7-16(22)8-6-15)19(12-27)21(28)24-10-17-4-2-3-9-23-17/h2-9,13-14,18-19H,10-12H2,1H3,(H,24,28)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 90406762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).