(3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C19H25F3N4O2S — CID 90404136

IUPAC(3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCCCC(F)(F)CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H25F3N4O2S/c1-3-8-19(21,22)12-23-17-10-26(29(27,28)18-11-25(2)13-24-18)9-16(17)14-4-6-15(20)7-5-14/h4-7,11,13,16-17,23H,3,8-10,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyDSKHMZACEKVCCU-SJORKVTESA-N
MW430.50 g/mol
LogP2.74
Rot. Bonds8

About (3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90404136) has the molecular formula C19H25F3N4O2S and a molecular weight of 430.50 g/mol. Its IUPAC name is (3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90404136
Molecular FormulaC19H25F3N4O2S
Molecular Weight430.50 g/mol
Exact Mass430.17
IUPAC Name(3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCCCC(F)(F)CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H25F3N4O2S/c1-3-8-19(21,22)12-23-17-10-26(29(27,28)18-11-25(2)13-24-18)9-16(17)14-4-6-15(20)7-5-14/h4-7,11,13,16-17,23H,3,8-10,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyDSKHMZACEKVCCU-SJORKVTESA-N
XLogP2.74
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90404136) is (3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is CCCC(F)(F)CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is DSKHMZACEKVCCU-SJORKVTESA-N. The full InChI is InChI=1S/C19H25F3N4O2S/c1-3-8-19(21,22)12-23-17-10-26(29(27,28)18-11-25(2)13-24-18)9-16(17)14-4-6-15(20)7-5-14/h4-7,11,13,16-17,23H,3,8-10,12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 430.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2,2-difluoropentyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90404136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).