3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide

C24H18F6N4O2 — CID 170430118

IUPAC3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide
SMILESCc1nc2cc(C(F)(F)F)ccc2c2c1c(C)nn2C(=O)N[C@@H]1COCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H18F6N4O2/c1-11-20-12(2)33-34(21(20)17-6-4-15(24(28,29)30)8-18(17)31-11)22(35)32-19-10-36-9-13-7-14(23(25,26)27)3-5-16(13)19/h3-8,19H,9-10H2,1-2H3,(H,32,35)/t19-/m1/s1
InChIKeyYRCGPAPCSMOBJD-LJQANCHMSA-N
MW508.42 g/mol
LogP6.07
Rot. Bonds1

About 3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide

3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide (PubChem CID 170430118) has the molecular formula C24H18F6N4O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide
PubChem CID170430118
Molecular FormulaC24H18F6N4O2
Molecular Weight508.42 g/mol
Exact Mass508.13
IUPAC Name3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide
SMILESCc1nc2cc(C(F)(F)F)ccc2c2c1c(C)nn2C(=O)N[C@@H]1COCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H18F6N4O2/c1-11-20-12(2)33-34(21(20)17-6-4-15(24(28,29)30)8-18(17)31-11)22(35)32-19-10-36-9-13-7-14(23(25,26)27)3-5-16(13)19/h3-8,19H,9-10H2,1-2H3,(H,32,35)/t19-/m1/s1
InChIKeyYRCGPAPCSMOBJD-LJQANCHMSA-N
XLogP6.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide?
The IUPAC name of 3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide (CID 170430118) is 3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide.
What is the SMILES notation for 3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide?
The canonical SMILES for 3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide is Cc1nc2cc(C(F)(F)F)ccc2c2c1c(C)nn2C(=O)N[C@@H]1COCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide?
The InChIKey is YRCGPAPCSMOBJD-LJQANCHMSA-N. The full InChI is InChI=1S/C24H18F6N4O2/c1-11-20-12(2)33-34(21(20)17-6-4-15(24(28,29)30)8-18(17)31-11)22(35)32-19-10-36-9-13-7-14(23(25,26)27)3-5-16(13)19/h3-8,19H,9-10H2,1-2H3,(H,32,35)/t19-/m1/s1.
What are the key properties of 3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide?
3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 6.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-(trifluoromethyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,3-c]quinoline-1-carboxamide is sourced from PubChem (CID 170430118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).