1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide

C22H22F3N5O — CID 163267392

IUPAC1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CC=C(Nc3cc(C(F)(F)F)nc4ccccc34)CC2)nn1C
InChIInChI=1S/C22H22F3N5O/c1-13-11-19(29-30(13)2)21(31)27-15-9-7-14(8-10-15)26-18-12-20(22(23,24)25)28-17-6-4-3-5-16(17)18/h3-7,11-12,15H,8-10H2,1-2H3,(H,26,28)(H,27,31)
InChIKeyBEMDIPFMBGIBKR-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.57
Rot. Bonds4

About 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide

1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide (PubChem CID 163267392) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide
PubChem CID163267392
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CC=C(Nc3cc(C(F)(F)F)nc4ccccc34)CC2)nn1C
InChIInChI=1S/C22H22F3N5O/c1-13-11-19(29-30(13)2)21(31)27-15-9-7-14(8-10-15)26-18-12-20(22(23,24)25)28-17-6-4-3-5-16(17)18/h3-7,11-12,15H,8-10H2,1-2H3,(H,26,28)(H,27,31)
InChIKeyBEMDIPFMBGIBKR-UHFFFAOYSA-N
XLogP4.57
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-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

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide?
The IUPAC name of 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide (CID 163267392) is 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide is Cc1cc(C(=O)NC2CC=C(Nc3cc(C(F)(F)F)nc4ccccc34)CC2)nn1C.
What is the InChIKey of 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide?
The InChIKey is BEMDIPFMBGIBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-13-11-19(29-30(13)2)21(31)27-15-9-7-14(8-10-15)26-18-12-20(22(23,24)25)28-17-6-4-3-5-16(17)18/h3-7,11-12,15H,8-10H2,1-2H3,(H,26,28)(H,27,31).
What are the key properties of 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide?
1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 163267392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).