4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide

C26H22F3N7O2 — CID 164866876

IUPAC4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@H]1COCc2cc(-c3cnn(C(F)(F)F)c3)ccc21
InChIInChI=1S/C26H22F3N7O2/c1-34(25(37)15-4-6-21-19(8-15)23-20(24(30)33-21)10-31-35(23)2)22-13-38-12-16-7-14(3-5-18(16)22)17-9-32-36(11-17)26(27,28)29/h3-11,22H,12-13H2,1-2H3,(H2,30,33)/t22-/m0/s1
InChIKeyZXXWHTKLFYCEHE-QFIPXVFZSA-N
MW521.50 g/mol
LogP4.39
Rot. Bonds3

About 4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 164866876) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID164866876
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC Name4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@H]1COCc2cc(-c3cnn(C(F)(F)F)c3)ccc21
InChIInChI=1S/C26H22F3N7O2/c1-34(25(37)15-4-6-21-19(8-15)23-20(24(30)33-21)10-31-35(23)2)22-13-38-12-16-7-14(3-5-18(16)22)17-9-32-36(11-17)26(27,28)29/h3-11,22H,12-13H2,1-2H3,(H2,30,33)/t22-/m0/s1
InChIKeyZXXWHTKLFYCEHE-QFIPXVFZSA-N
XLogP4.39
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 163383367
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CID 164798455
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CID 164798786

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide (CID 164866876) is 4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide is CN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@H]1COCc2cc(-c3cnn(C(F)(F)F)c3)ccc21.
What is the InChIKey of 4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is ZXXWHTKLFYCEHE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-34(25(37)15-4-6-21-19(8-15)23-20(24(30)33-21)10-31-35(23)2)22-13-38-12-16-7-14(3-5-18(16)22)17-9-32-36(11-17)26(27,28)29/h3-11,22H,12-13H2,1-2H3,(H2,30,33)/t22-/m0/s1.
What are the key properties of 4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,1-dimethyl-N-[(4R)-7-[1-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 164866876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).