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

C20H18F5N5O2S — CID 90405385

IUPAC3-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](Nc3nccc(C(F)(F)F)c3F)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H18F5N5O2S/c1-29-10-17(27-11-29)33(31,32)30-8-14(12-2-4-13(21)5-3-12)16(9-30)28-19-18(22)15(6-7-26-19)20(23,24)25/h2-7,10-11,14,16H,8-9H2,1H3,(H,26,28)/t14-,16+/m1/s1
InChIKeyNIKQOHDUPALPTM-ZBFHGGJFSA-N
MW487.45 g/mol
LogP3.38
Rot. Bonds5

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

3-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 90405385) has the molecular formula C20H18F5N5O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is 3-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID90405385
Molecular FormulaC20H18F5N5O2S
Molecular Weight487.45 g/mol
Exact Mass487.11
IUPAC Name3-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](Nc3nccc(C(F)(F)F)c3F)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H18F5N5O2S/c1-29-10-17(27-11-29)33(31,32)30-8-14(12-2-4-13(21)5-3-12)16(9-30)28-19-18(22)15(6-7-26-19)20(23,24)25/h2-7,10-11,14,16H,8-9H2,1H3,(H,26,28)/t14-,16+/m1/s1
InChIKeyNIKQOHDUPALPTM-ZBFHGGJFSA-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 90405385) is 3-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 3-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-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](Nc3nccc(C(F)(F)F)c3F)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NIKQOHDUPALPTM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H18F5N5O2S/c1-29-10-17(27-11-29)33(31,32)30-8-14(12-2-4-13(21)5-3-12)16(9-30)28-19-18(22)15(6-7-26-19)20(23,24)25/h2-7,10-11,14,16H,8-9H2,1H3,(H,26,28)/t14-,16+/m1/s1.
What are the key properties of 3-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
3-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 3-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 90405385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).