4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine

C23H27FN4O3S — CID 90404989

IUPAC4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine
SMILESCC(C)Oc1cccc(NC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccc(F)cc2)c1
InChIInChI=1S/C23H27FN4O3S/c1-16(2)31-20-6-4-5-19(11-20)26-22-13-28(32(29,30)23-14-27(3)15-25-23)12-21(22)17-7-9-18(24)10-8-17/h4-11,14-16,21-22,26H,12-13H2,1-3H3
InChIKeyYTPVJJCGBNUHFG-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.62
Rot. Bonds7

About 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine

4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine (PubChem CID 90404989) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine
PubChem CID90404989
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine
SMILESCC(C)Oc1cccc(NC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccc(F)cc2)c1
InChIInChI=1S/C23H27FN4O3S/c1-16(2)31-20-6-4-5-19(11-20)26-22-13-28(32(29,30)23-14-27(3)15-25-23)12-21(22)17-7-9-18(24)10-8-17/h4-11,14-16,21-22,26H,12-13H2,1-3H3
InChIKeyYTPVJJCGBNUHFG-UHFFFAOYSA-N
XLogP3.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine?
The IUPAC name of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine (CID 90404989) is 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine?
The canonical SMILES for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine is CC(C)Oc1cccc(NC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccc(F)cc2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine?
The InChIKey is YTPVJJCGBNUHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-16(2)31-20-6-4-5-19(11-20)26-22-13-28(32(29,30)23-14-27(3)15-25-23)12-21(22)17-7-9-18(24)10-8-17/h4-11,14-16,21-22,26H,12-13H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine?
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine has a molecular weight of 458.56 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 90404989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).