(2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide

C26H29F3N4O — CID 91401714

IUPAC(2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN1C(C)CC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-c1cc2ccccc2nc1N
InChIInChI=1S/C26H29F3N4O/c1-15(2)14-33-16(3)8-11-23(33)25(34)32-22-13-18(26(27,28)29)9-10-19(22)20-12-17-6-4-5-7-21(17)31-24(20)30/h4-7,9-10,12-13,15-16,23H,8,11,14H2,1-3H3,(H2,30,31)(H,32,34)/t16?,23-/m0/s1
InChIKeyMHPPFBZFFAICLJ-KESSSICBSA-N
MW470.54 g/mol
LogP5.95
Rot. Bonds5

About (2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 91401714) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is (2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID91401714
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC Name(2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN1C(C)CC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-c1cc2ccccc2nc1N
InChIInChI=1S/C26H29F3N4O/c1-15(2)14-33-16(3)8-11-23(33)25(34)32-22-13-18(26(27,28)29)9-10-19(22)20-12-17-6-4-5-7-21(17)31-24(20)30/h4-7,9-10,12-13,15-16,23H,8,11,14H2,1-3H3,(H2,30,31)(H,32,34)/t16?,23-/m0/s1
InChIKeyMHPPFBZFFAICLJ-KESSSICBSA-N
XLogP5.95
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 69329606
(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1,5-dimethylpyrrolidine-2-carboxamide
CID 87785992
(2R)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)piperidine-2-carboxamide
CID 69330699
2-amino-N-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 118986422
tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 69201995
[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 141484570
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110424566
2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 69113871
[2-(2-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
CID 141484585
tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 91284288
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 43924053
1-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole
CID 46310823

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 91401714) is (2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(C)CN1C(C)CC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-c1cc2ccccc2nc1N.
What is the InChIKey of (2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is MHPPFBZFFAICLJ-KESSSICBSA-N. The full InChI is InChI=1S/C26H29F3N4O/c1-15(2)14-33-16(3)8-11-23(33)25(34)32-22-13-18(26(27,28)29)9-10-19(22)20-12-17-6-4-5-7-21(17)31-24(20)30/h4-7,9-10,12-13,15-16,23H,8,11,14H2,1-3H3,(H2,30,31)(H,32,34)/t16?,23-/m0/s1.
What are the key properties of (2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-aminoquinolin-3-yl)-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91401714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).