N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine

C20H19F4N5O2S — CID 90406985

IUPACN-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cncc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H19F4N5O2S/c1-28-11-19(26-12-28)32(30,31)29-9-17(13-2-4-15(21)5-3-13)18(10-29)27-16-6-14(7-25-8-16)20(22,23)24/h2-8,11-12,17-18,27H,9-10H2,1H3/t17-,18+/m0/s1
InChIKeyWYRLSEFOYJPMSO-ZWKOTPCHSA-N
MW469.46 g/mol
LogP3.24
Rot. Bonds5

About N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine

N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine (PubChem CID 90406985) has the molecular formula C20H19F4N5O2S and a molecular weight of 469.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine
PubChem CID90406985
Molecular FormulaC20H19F4N5O2S
Molecular Weight469.46 g/mol
Exact Mass469.12
IUPAC NameN-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cncc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H19F4N5O2S/c1-28-11-19(26-12-28)32(30,31)29-9-17(13-2-4-15(21)5-3-13)18(10-29)27-16-6-14(7-25-8-16)20(22,23)24/h2-8,11-12,17-18,27H,9-10H2,1H3/t17-,18+/m0/s1
InChIKeyWYRLSEFOYJPMSO-ZWKOTPCHSA-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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Related Compounds

(3S,4R)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405469
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
(3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 86298284
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406369
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405703
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90405876
4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404739
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405242
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90406205
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 90405768

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine (CID 90406985) is N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cncc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine?
The InChIKey is WYRLSEFOYJPMSO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19F4N5O2S/c1-28-11-19(26-12-28)32(30,31)29-9-17(13-2-4-15(21)5-3-13)18(10-29)27-16-6-14(7-25-8-16)20(22,23)24/h2-8,11-12,17-18,27H,9-10H2,1H3/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine?
N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-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-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 90406985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).