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

C19H19F2N5O2S — CID 90405675

IUPAC4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(F)ccn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H19F2N5O2S/c1-25-11-19(23-12-25)29(27,28)26-9-16(13-2-4-14(20)5-3-13)17(10-26)24-18-8-15(21)6-7-22-18/h2-8,11-12,16-17H,9-10H2,1H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyZWZSDVQGBPLZEU-SJORKVTESA-N
MW419.46 g/mol
LogP2.36
Rot. Bonds5

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

4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine (PubChem CID 90405675) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine
PubChem CID90405675
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(F)ccn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H19F2N5O2S/c1-25-11-19(23-12-25)29(27,28)26-9-16(13-2-4-14(20)5-3-13)17(10-26)24-18-8-15(21)6-7-22-18/h2-8,11-12,16-17H,9-10H2,1H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyZWZSDVQGBPLZEU-SJORKVTESA-N
XLogP2.36
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine (CID 90405675) is 4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(F)ccn3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is ZWZSDVQGBPLZEU-SJORKVTESA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c1-25-11-19(23-12-25)29(27,28)26-9-16(13-2-4-14(20)5-3-13)17(10-26)24-18-8-15(21)6-7-22-18/h2-8,11-12,16-17H,9-10H2,1H3,(H,22,24)/t16-,17+/m1/s1.
What are the key properties of 4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine?
4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 419.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 90405675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).