4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide

C23H18F5N5O2 — CID 164866940

About 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide

4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide (PubChem CID 164866940) has the molecular formula C23H18F5N5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide
• PubChem CID: 164866940
• Molecular Formula: C23H18F5N5O2
• Molecular Weight: 491.42 g/mol
• Exact Mass: 491.14
• IUPAC Name: 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide
• SMILES: CN(C(=O)c1cc2c(cc1F)nc(N)c1c2cnn1C)[C@@H]1COCc2c1ccc(C(F)(F)F)c2F
• InChI: InChI=1S/C23H18F5N5O2/c1-32(18-9-35-8-14-10(18)3-4-15(19(14)25)23(26,27)28)22(34)12-5-11-13-7-30-33(2)20(13)21(29)31-17(11)6-16(12)24/h3-7,18H,8-9H2,1-2H3,(H2,29,31)/t18-/m1/s1
• InChIKey: JVSCUBFMAOJFNI-GOSISDBHSA-N
• XLogP: 4.34
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?

The IUPAC name of 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide (CID 164866940) is 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide.

What is the SMILES notation for 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?

The canonical SMILES for 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide is CN(C(=O)c1cc2c(cc1F)nc(N)c1c2cnn1C)[C@@H]1COCc2c1ccc(C(F)(F)F)c2F.

What is the InChIKey of 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?

The InChIKey is JVSCUBFMAOJFNI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H18F5N5O2/c1-32(18-9-35-8-14-10(18)3-4-15(19(14)25)23(26,27)28)22(34)12-5-11-13-7-30-33(2)20(13)21(29)31-17(11)6-16(12)24/h3-7,18H,8-9H2,1-2H3,(H2,29,31)/t18-/m1/s1.

What are the key properties of 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?

4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide has a molecular weight of 491.42 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-fluoro-N-[(4S)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 164866940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).