(2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide

C27H20FN5O3 — CID 134400010

IUPAC(2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1O[C@@H](C(N)=O)c1ccccc1
InChIInChI=1S/C27H20FN5O3/c1-33-21-14-31-20-12-22(35-2)23(36-26(27(30)34)16-6-4-3-5-7-16)11-18(20)24(21)25(32-33)17-9-8-15(13-29)10-19(17)28/h3-12,14,26H,1-2H3,(H2,30,34)/t26-/m1/s1
InChIKeyRSJFIJVEJFRXBX-AREMUKBSSA-N
MW481.49 g/mol
LogP4.41
Rot. Bonds6

About (2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide

(2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide (PubChem CID 134400010) has the molecular formula C27H20FN5O3 and a molecular weight of 481.49 g/mol. Its IUPAC name is (2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide
PubChem CID134400010
Molecular FormulaC27H20FN5O3
Molecular Weight481.49 g/mol
Exact Mass481.16
IUPAC Name(2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1O[C@@H](C(N)=O)c1ccccc1
InChIInChI=1S/C27H20FN5O3/c1-33-21-14-31-20-12-22(35-2)23(36-26(27(30)34)16-6-4-3-5-7-16)11-18(20)24(21)25(32-33)17-9-8-15(13-29)10-19(17)28/h3-12,14,26H,1-2H3,(H2,30,34)/t26-/m1/s1
InChIKeyRSJFIJVEJFRXBX-AREMUKBSSA-N
XLogP4.41
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 56592426
[1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate
CID 162589945
N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide
CID 87523775
4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-phenylbenzonitrile;1-[4-(4-ethylpiperazin-1-yl)phenyl]-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline;3-fluoro-4-(7-methoxy-3-methyl-8-pyridin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;1-(2-fluorophenyl)-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline
CID 159376281
3-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4-c]quinolin-1-yl)-N-methylbenzamide
CID 68633326
4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 56591533
4-[7-methoxy-3-methyl-8-[2-(1,3-thiazol-2-yl)ethyl]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 68635164
4-[7-[2-(dimethylamino)ethoxy]-8-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]cyclohexa-1,3-diene-1-carbonitrile
CID 123667194
2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid
CID 123962592
1-[4-(4-ethylpiperazin-1-yl)phenyl]-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline
CID 56592259
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655
(4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16597254

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide?
The IUPAC name of (2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide (CID 134400010) is (2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide?
The canonical SMILES for (2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide is COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1O[C@@H](C(N)=O)c1ccccc1.
What is the InChIKey of (2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide?
The InChIKey is RSJFIJVEJFRXBX-AREMUKBSSA-N. The full InChI is InChI=1S/C27H20FN5O3/c1-33-21-14-31-20-12-22(35-2)23(36-26(27(30)34)16-6-4-3-5-7-16)11-18(20)24(21)25(32-33)17-9-8-15(13-29)10-19(17)28/h3-12,14,26H,1-2H3,(H2,30,34)/t26-/m1/s1.
What are the key properties of (2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide?
(2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide has a molecular weight of 481.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide is sourced from PubChem (CID 134400010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).