N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine

C21H22F3N5O3S — CID 90410087

IUPACN-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@H](C(ONc3ccccn3)C(F)(F)F)C2)c1
InChIInChI=1S/C21H22F3N5O3S/c1-28-13-19(26-14-28)33(30,31)29-11-16(15-7-3-2-4-8-15)17(12-29)20(21(22,23)24)32-27-18-9-5-6-10-25-18/h2-10,13-14,16-17,20H,11-12H2,1H3,(H,25,27)/t16-,17+,20?/m1/s1
InChIKeyXBKLSVRRVMMFRK-LIHHCBPRSA-N
MW481.50 g/mol
LogP3.19
Rot. Bonds7

About N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine

N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine (PubChem CID 90410087) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine
PubChem CID90410087
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC NameN-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@H](C(ONc3ccccn3)C(F)(F)F)C2)c1
InChIInChI=1S/C21H22F3N5O3S/c1-28-13-19(26-14-28)33(30,31)29-11-16(15-7-3-2-4-8-15)17(12-29)20(21(22,23)24)32-27-18-9-5-6-10-25-18/h2-10,13-14,16-17,20H,11-12H2,1H3,(H,25,27)/t16-,17+,20?/m1/s1
InChIKeyXBKLSVRRVMMFRK-LIHHCBPRSA-N
XLogP3.19
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 90404992
1-methyl-4-[(3R,4R)-3-phenoxy-4-phenylpyrrolidin-1-yl]sulfonylimidazole
CID 125481047
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90406968
N-(2,3-dimethylpentyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 140653730
N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 90406587
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 90421967
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 90404389
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 90404386
N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 90404383
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine?
The IUPAC name of N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine (CID 90410087) is N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine.
What is the SMILES notation for N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine?
The canonical SMILES for N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine is Cn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@H](C(ONc3ccccn3)C(F)(F)F)C2)c1.
What is the InChIKey of N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine?
The InChIKey is XBKLSVRRVMMFRK-LIHHCBPRSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-28-13-19(26-14-28)33(30,31)29-11-16(15-7-3-2-4-8-15)17(12-29)20(21(22,23)24)32-27-18-9-5-6-10-25-18/h2-10,13-14,16-17,20H,11-12H2,1H3,(H,25,27)/t16-,17+,20?/m1/s1.
What are the key properties of N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine?
N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine has a molecular weight of 481.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]ethoxy]pyridin-2-amine is sourced from PubChem (CID 90410087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).