(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide

C21H19F4N5O3S — CID 90406286

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccn3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19F4N5O3S/c1-29-11-19(27-12-29)34(32,33)30-9-16(13-2-4-15(22)5-3-13)17(10-30)20(31)28-18-8-14(6-7-26-18)21(23,24)25/h2-8,11-12,16-17H,9-10H2,1H3,(H,26,28,31)/t16-,17+/m0/s1
InChIKeyBWXOUCSOBHMJKP-DLBZAZTESA-N
MW497.47 g/mol
LogP3.02
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 90406286) has the molecular formula C21H19F4N5O3S and a molecular weight of 497.47 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID90406286
Molecular FormulaC21H19F4N5O3S
Molecular Weight497.47 g/mol
Exact Mass497.11
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccn3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19F4N5O3S/c1-29-11-19(27-12-29)34(32,33)30-9-16(13-2-4-15(22)5-3-13)17(10-30)20(31)28-18-8-14(6-7-26-18)21(23,24)25/h2-8,11-12,16-17H,9-10H2,1H3,(H,26,28,31)/t16-,17+/m0/s1
InChIKeyBWXOUCSOBHMJKP-DLBZAZTESA-N
XLogP3.02
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.02
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-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide (CID 90406286) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccn3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is BWXOUCSOBHMJKP-DLBZAZTESA-N. The full InChI is InChI=1S/C21H19F4N5O3S/c1-29-11-19(27-12-29)34(32,33)30-9-16(13-2-4-15(22)5-3-13)17(10-30)20(31)28-18-8-14(6-7-26-18)21(23,24)25/h2-8,11-12,16-17H,9-10H2,1H3,(H,26,28,31)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 497.47 g/mol, XLogP of 3.02, 5 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-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90406286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).