N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine

C21H22F3N5O2S — CID 90405618

IUPACN-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2CC(c3ccccc3)C(C)(Nc3cc(C(F)(F)F)ccn3)C2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-20(27-18-10-16(8-9-25-18)21(22,23)24)13-29(11-17(20)15-6-4-3-5-7-15)32(30,31)19-12-28(2)14-26-19/h3-10,12,14,17H,11,13H2,1-2H3,(H,25,27)
InChIKeyLZQUNCGEEXVQGQ-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.49
Rot. Bonds5

About N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine

N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 90405618) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID90405618
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC NameN-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2CC(c3ccccc3)C(C)(Nc3cc(C(F)(F)F)ccn3)C2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-20(27-18-10-16(8-9-25-18)21(22,23)24)13-29(11-17(20)15-6-4-3-5-7-15)32(30,31)19-12-28(2)14-26-19/h3-10,12,14,17H,11,13H2,1-2H3,(H,25,27)
InChIKeyLZQUNCGEEXVQGQ-UHFFFAOYSA-N
XLogP3.49
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9656955, Example 652
CID 86295441
US9656955, Example 351
CID 86295652
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-[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
N-{(3R,4S)-4-(4-fluorophenyl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}-4-(trifluoromethyl)pyridin-2-amine
CID 90406230
US9656955, Example 390
CID 90406432
1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90406771

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 90405618) is N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine is Cn1cnc(S(=O)(=O)N2CC(c3ccccc3)C(C)(Nc3cc(C(F)(F)F)ccn3)C2)c1.
What is the InChIKey of N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LZQUNCGEEXVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-20(27-18-10-16(8-9-25-18)21(22,23)24)13-29(11-17(20)15-6-4-3-5-7-15)32(30,31)19-12-28(2)14-26-19/h3-10,12,14,17H,11,13H2,1-2H3,(H,25,27).
What are the key properties of N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 465.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 90405618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).