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

C22H19F2N5O2 — CID 164866969

IUPAC4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@@H]1COCc2c1ccc(F)c2F
InChIInChI=1S/C22H19F2N5O2/c1-28(18-10-31-9-15-12(18)4-5-16(23)19(15)24)22(30)11-3-6-17-13(7-11)20-14(21(25)27-17)8-26-29(20)2/h3-8,18H,9-10H2,1-2H3,(H2,25,27)/t18-/m1/s1
InChIKeyPVYBUKMBSXSRFU-GOSISDBHSA-N
MW423.42 g/mol
LogP3.33
Rot. Bonds2

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

4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 164866969) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID164866969
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@@H]1COCc2c1ccc(F)c2F
InChIInChI=1S/C22H19F2N5O2/c1-28(18-10-31-9-15-12(18)4-5-16(23)19(15)24)22(30)11-3-6-17-13(7-11)20-14(21(25)27-17)8-26-29(20)2/h3-8,18H,9-10H2,1-2H3,(H2,25,27)/t18-/m1/s1
InChIKeyPVYBUKMBSXSRFU-GOSISDBHSA-N
XLogP3.33
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide with MolForge

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Related Compounds

2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide
CID 155294521
7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide
CID 130470509
7-fluoro-4-[[(1S)-1-(4-fluoro-1-methylpyrazol-3-yl)ethyl]amino]-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 130470749
2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide
CID 162673556
US11186582, Example 295
CID 118471185
US10125118, Example 64
CID 126644775
6-(4-{1-Methyl-1H,4H,6H,7H-pyrano[4,3-C]pyrazol-3-YL}piperidine-1-carbonyl)quinoline
CID 91905677
4-amino-N-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163382995
4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163383367
4-amino-N-ethyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163383641
(4-amino-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3R)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]methanone
CID 164798352
(4-amino-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3S)-3-[6-(trifluoromethyl)-3-pyridinyl]morpholin-4-yl]methanone
CID 164798455

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 164866969) is 4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is CN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@@H]1COCc2c1ccc(F)c2F.
What is the InChIKey of 4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is PVYBUKMBSXSRFU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-28(18-10-31-9-15-12(18)4-5-16(23)19(15)24)22(30)11-3-6-17-13(7-11)20-14(21(25)27-17)8-26-29(20)2/h3-8,18H,9-10H2,1-2H3,(H2,25,27)/t18-/m1/s1.
What are the key properties of 4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4S)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 164866969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).