N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine

C20H19F4N5O2S — CID 90407850

IUPACN-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccnc(C(F)(F)F)c3)[C@H](c3ccccc3F)C2)c1
InChIInChI=1S/C20H19F4N5O2S/c1-28-11-19(26-12-28)32(30,31)29-9-15(14-4-2-3-5-16(14)21)17(10-29)27-13-6-7-25-18(8-13)20(22,23)24/h2-8,11-12,15,17H,9-10H2,1H3,(H,25,27)/t15-,17+/m0/s1
InChIKeyVTYLLKKFUNOIMR-DOTOQJQBSA-N
MW469.46 g/mol
LogP3.24
Rot. Bonds5

About N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine

N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 90407850) has the molecular formula C20H19F4N5O2S and a molecular weight of 469.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID90407850
Molecular FormulaC20H19F4N5O2S
Molecular Weight469.46 g/mol
Exact Mass469.12
IUPAC NameN-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccnc(C(F)(F)F)c3)[C@H](c3ccccc3F)C2)c1
InChIInChI=1S/C20H19F4N5O2S/c1-28-11-19(26-12-28)32(30,31)29-9-15(14-4-2-3-5-16(14)21)17(10-29)27-13-6-7-25-18(8-13)20(22,23)24/h2-8,11-12,15,17H,9-10H2,1H3,(H,25,27)/t15-,17+/m0/s1
InChIKeyVTYLLKKFUNOIMR-DOTOQJQBSA-N
XLogP3.24
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine (CID 90407850) is N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccnc(C(F)(F)F)c3)[C@H](c3ccccc3F)C2)c1.
What is the InChIKey of N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is VTYLLKKFUNOIMR-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H19F4N5O2S/c1-28-11-19(26-12-28)32(30,31)29-9-15(14-4-2-3-5-16(14)21)17(10-29)27-13-6-7-25-18(8-13)20(22,23)24/h2-8,11-12,15,17H,9-10H2,1H3,(H,25,27)/t15-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine?
N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 469.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 90407850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).