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

C20H18F5N5O2S — CID 90405091

IUPAC5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)c(F)cn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H18F5N5O2S/c1-29-10-19(27-11-29)33(31,32)30-8-14(12-2-4-13(21)5-3-12)17(9-30)28-18-6-15(20(23,24)25)16(22)7-26-18/h2-7,10-11,14,17H,8-9H2,1H3,(H,26,28)/t14-,17+/m1/s1
InChIKeyLADXIHGAZFPQDL-PBHICJAKSA-N
MW487.45 g/mol
LogP3.38
Rot. Bonds5

About 5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine

5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 90405091) has the molecular formula C20H18F5N5O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is 5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID90405091
Molecular FormulaC20H18F5N5O2S
Molecular Weight487.45 g/mol
Exact Mass487.11
IUPAC Name5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)c(F)cn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H18F5N5O2S/c1-29-10-19(27-11-29)33(31,32)30-8-14(12-2-4-13(21)5-3-12)17(9-30)28-18-6-15(20(23,24)25)16(22)7-26-18/h2-7,10-11,14,17H,8-9H2,1H3,(H,26,28)/t14-,17+/m1/s1
InChIKeyLADXIHGAZFPQDL-PBHICJAKSA-N
XLogP3.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9656955, Example 652
CID 86295441
US9656955, Example 540
CID 86295651
US9656955, Example 351
CID 86295652
(3R,4S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 145953294
US9656955, Example 327
CID 86296289
3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86296489
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404317
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-4-phenylpyrrolidin-3-amine
CID 90404564
N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404846
1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine
CID 90404972

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 90405091) is 5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)c(F)cn3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LADXIHGAZFPQDL-PBHICJAKSA-N. The full InChI is InChI=1S/C20H18F5N5O2S/c1-29-10-19(27-11-29)33(31,32)30-8-14(12-2-4-13(21)5-3-12)17(9-30)28-18-6-15(20(23,24)25)16(22)7-26-18/h2-7,10-11,14,17H,8-9H2,1H3,(H,26,28)/t14-,17+/m1/s1.
What are the key properties of 5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 487.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 90405091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).