2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide

C26H28FN7O4S — CID 139415205

IUPAC2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(cnn3C)c2N(C)C2CCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C26H28FN7O4S/c1-32(16-11-13-34(15-16)39(4,36)37)24-17-14-29-33(2)21(17)9-8-19(24)31-26(35)20-10-12-28-25(30-20)23-18(27)6-5-7-22(23)38-3/h5-10,12,14,16H,11,13,15H2,1-4H3,(H,31,35)
InChIKeyCGVDRKASUUWZLN-UHFFFAOYSA-N
MW553.62 g/mol
LogP2.90
Rot. Bonds7

About 2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide

2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide (PubChem CID 139415205) has the molecular formula C26H28FN7O4S and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide
PubChem CID139415205
Molecular FormulaC26H28FN7O4S
Molecular Weight553.62 g/mol
Exact Mass553.19
IUPAC Name2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(cnn3C)c2N(C)C2CCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C26H28FN7O4S/c1-32(16-11-13-34(15-16)39(4,36)37)24-17-14-29-33(2)21(17)9-8-19(24)31-26(35)20-10-12-28-25(30-20)23-18(27)6-5-7-22(23)38-3/h5-10,12,14,16H,11,13,15H2,1-4H3,(H,31,35)
InChIKeyCGVDRKASUUWZLN-UHFFFAOYSA-N
XLogP2.90
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl(oxan-4-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide
CID 139415196
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139413928
2-(2-fluoro-6-methoxyphenyl)-N-(7-fluoro-1-methyl-4-morpholin-4-ylindazol-5-yl)pyrimidine-4-carboxamide
CID 139413889
2-(2-fluoro-6-methoxyphenyl)-N-[7-fluoro-1-methyl-4-(2-methylphenyl)indazol-5-yl]pyrimidine-4-carboxamide
CID 139413852
2-(2-fluoro-6-methoxyphenyl)-N-(7-fluoro-1-methyl-4-pyridin-3-ylindazol-5-yl)pyrimidine-4-carboxamide
CID 139413981
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 171344643
2-(2-fluoro-6-methoxyphenyl)-N-[4-[2-hydroxyethyl(methyl)amino]-2-methylindazol-5-yl]pyrimidine-4-carboxamide
CID 139415214
5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]indazole-7-carboxylic acid
CID 139413847
2-(2-fluoro-6-methoxyphenyl)-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 139446103
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
CID 161426770
N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 163404621
[1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid
CID 139413960

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide (CID 139415205) is 2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(cnn3C)c2N(C)C2CCN(S(C)(=O)=O)C2)n1.
What is the InChIKey of 2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide?
The InChIKey is CGVDRKASUUWZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O4S/c1-32(16-11-13-34(15-16)39(4,36)37)24-17-14-29-33(2)21(17)9-8-19(24)31-26(35)20-10-12-28-25(30-20)23-18(27)6-5-7-22(23)38-3/h5-10,12,14,16H,11,13,15H2,1-4H3,(H,31,35).
What are the key properties of 2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide?
2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide has a molecular weight of 553.62 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 139415205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).