1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

C28H22F5N9O4 — CID 126643311

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESCc1cc2ncc(-c3cc4c(C(N)=O)nn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)N(F)c5cccc(OC(F)(F)F)c5)c4cn3)cn2n1
InChIInChI=1S/C28H22F5N9O4/c1-14-5-23-36-9-15(11-41(23)37-14)20-8-19-22(10-35-20)40(38-25(19)26(34)44)13-24(43)39-12-16(29)6-21(39)27(45)42(33)17-3-2-4-18(7-17)46-28(30,31)32/h2-5,7-11,16,21H,6,12-13H2,1H3,(H2,34,44)/t16-,21+/m1/s1
InChIKeyMDAAEYJDRYDFMF-IERDGZPVSA-N
MW643.53 g/mol
LogP3.30
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 126643311) has the molecular formula C28H22F5N9O4 and a molecular weight of 643.53 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
PubChem CID126643311
Molecular FormulaC28H22F5N9O4
Molecular Weight643.53 g/mol
Exact Mass643.17
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESCc1cc2ncc(-c3cc4c(C(N)=O)nn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)N(F)c5cccc(OC(F)(F)F)c5)c4cn3)cn2n1
InChIInChI=1S/C28H22F5N9O4/c1-14-5-23-36-9-15(11-41(23)37-14)20-8-19-22(10-35-20)40(38-25(19)26(34)44)13-24(43)39-12-16(29)6-21(39)27(45)42(33)17-3-2-4-18(7-17)46-28(30,31)32/h2-5,7-11,16,21H,6,12-13H2,1H3,(H2,34,44)/t16-,21+/m1/s1
InChIKeyMDAAEYJDRYDFMF-IERDGZPVSA-N
XLogP3.30
TPSA153.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024302
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(2-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024497
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 76900863
US11866405, Example 22
CID 163396268
US11866405, Example 69
CID 163396321
US11866405, Example 2
CID 163396372
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 118538902
5-(4-methoxyphenyl)-N-3-pyridinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1207958
N-[3-(1H-imidazol-1-yl)propyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2871923
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methoxyphenyl)benzamide
CID 71459148
3-[1-(3-Imidazol-1-ylpropyl)-6-methoxyindol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 155532656
2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one
CID 162674861

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (CID 126643311) is 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is Cc1cc2ncc(-c3cc4c(C(N)=O)nn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)N(F)c5cccc(OC(F)(F)F)c5)c4cn3)cn2n1.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The InChIKey is MDAAEYJDRYDFMF-IERDGZPVSA-N. The full InChI is InChI=1S/C28H22F5N9O4/c1-14-5-23-36-9-15(11-41(23)37-14)20-8-19-22(10-35-20)40(38-25(19)26(34)44)13-24(43)39-12-16(29)6-21(39)27(45)42(33)17-3-2-4-18(7-17)46-28(30,31)32/h2-5,7-11,16,21H,6,12-13H2,1H3,(H2,34,44)/t16-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 643.53 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 126643311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).