(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C22H24F3N5O — CID 146440477

IUPAC(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1CCC(NC(=O)[C@@H]2CN(c3ccc(C#N)c4ncccc34)C[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C22H24F3N5O/c1-29-9-6-15(7-10-29)28-21(31)17-12-30(13-18(17)22(23,24)25)19-5-4-14(11-26)20-16(19)3-2-8-27-20/h2-5,8,15,17-18H,6-7,9-10,12-13H2,1H3,(H,28,31)/t17-,18-/m1/s1
InChIKeyYGOYRUBDOYRYDC-QZTJIDSGSA-N
MW431.46 g/mol
LogP2.93
Rot. Bonds3

About (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 146440477) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID146440477
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1CCC(NC(=O)[C@@H]2CN(c3ccc(C#N)c4ncccc34)C[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C22H24F3N5O/c1-29-9-6-15(7-10-29)28-21(31)17-12-30(13-18(17)22(23,24)25)19-5-4-14(11-26)20-16(19)3-2-8-27-20/h2-5,8,15,17-18H,6-7,9-10,12-13H2,1H3,(H,28,31)/t17-,18-/m1/s1
InChIKeyYGOYRUBDOYRYDC-QZTJIDSGSA-N
XLogP2.93
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(8-cyanoquinolin-5-yl)-5-fluoro-5-methyl-N-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 170237612
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
CID 165124383
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(3,3-dimethylpyrrolidin-1-yl)acetamide
CID 145336540
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 152676520
1-(8-cyanoquinolin-5-yl)-N-(1-ethylpiperidin-4-yl)-5,5-difluoropiperidine-3-carboxamide
CID 129257512
(2S)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 121411655
(6R)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carboxamide
CID 137395366
5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 164852052
(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-(oxetan-3-yl)morpholine-2-carboxamide
CID 118007265
1-(8-cyanoquinolin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 129266493

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 146440477) is (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CN1CCC(NC(=O)[C@@H]2CN(c3ccc(C#N)c4ncccc34)C[C@H]2C(F)(F)F)CC1.
What is the InChIKey of (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is YGOYRUBDOYRYDC-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-29-9-6-15(7-10-29)28-21(31)17-12-30(13-18(17)22(23,24)25)19-5-4-14(11-26)20-16(19)3-2-8-27-20/h2-5,8,15,17-18H,6-7,9-10,12-13H2,1H3,(H,28,31)/t17-,18-/m1/s1.
What are the key properties of (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 146440477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).