3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide

C24H22F3N5O2 — CID 170430264

IUPAC3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide
SMILESCc1cccc2c1nc(C)c1c(C)nn(C(=O)N[C@H]3CCOCc4nc(C(F)(F)F)ccc43)c12
InChIInChI=1S/C24H22F3N5O2/c1-12-5-4-6-16-21(12)28-13(2)20-14(3)31-32(22(16)20)23(33)30-17-9-10-34-11-18-15(17)7-8-19(29-18)24(25,26)27/h4-8,17H,9-11H2,1-3H3,(H,30,33)/t17-/m0/s1
InChIKeyGIUGJSRWKOSSKW-KRWDZBQOSA-N
MW469.47 g/mol
LogP5.14
Rot. Bonds1

About 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide

3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide (PubChem CID 170430264) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide
PubChem CID170430264
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide
SMILESCc1cccc2c1nc(C)c1c(C)nn(C(=O)N[C@H]3CCOCc4nc(C(F)(F)F)ccc43)c12
InChIInChI=1S/C24H22F3N5O2/c1-12-5-4-6-16-21(12)28-13(2)20-14(3)31-32(22(16)20)23(33)30-17-9-10-34-11-18-15(17)7-8-19(29-18)24(25,26)27/h4-8,17H,9-11H2,1-3H3,(H,30,33)/t17-/m0/s1
InChIKeyGIUGJSRWKOSSKW-KRWDZBQOSA-N
XLogP5.14
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-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 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide?
The IUPAC name of 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide (CID 170430264) is 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide.
What is the SMILES notation for 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide?
The canonical SMILES for 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide is Cc1cccc2c1nc(C)c1c(C)nn(C(=O)N[C@H]3CCOCc4nc(C(F)(F)F)ccc43)c12.
What is the InChIKey of 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide?
The InChIKey is GIUGJSRWKOSSKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-12-5-4-6-16-21(12)28-13(2)20-14(3)31-32(22(16)20)23(33)30-17-9-10-34-11-18-15(17)7-8-19(29-18)24(25,26)27/h4-8,17H,9-11H2,1-3H3,(H,30,33)/t17-/m0/s1.
What are the key properties of 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide?
3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide has a molecular weight of 469.47 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethyl-N-[(5S)-2-(trifluoromethyl)-5,6,7,9-tetrahydrooxepino[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-1-carboxamide is sourced from PubChem (CID 170430264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).