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

C31H34FN7O6 — CID 139413847

IUPAC5-[[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
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(C(=O)O)c3c(cnn3C)c2N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C31H34FN7O6/c1-31(2,3)45-30(43)35-17-8-7-13-39(16-17)26-19-15-34-38(4)25(19)18(29(41)42)14-22(26)37-28(40)21-11-12-33-27(36-21)24-20(32)9-6-10-23(24)44-5/h6,9-12,14-15,17H,7-8,13,16H2,1-5H3,(H,35,43)(H,37,40)(H,41,42)/t17-/m1/s1
InChIKeyONLSNMRWOKYTBX-QGZVFWFLSA-N
MW619.65 g/mol
LogP4.62
Rot. Bonds7

About 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

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 (PubChem CID 139413847) has the molecular formula C31H34FN7O6 and a molecular weight of 619.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID139413847
Molecular FormulaC31H34FN7O6
Molecular Weight619.65 g/mol
Exact Mass619.26
IUPAC Name5-[[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
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(C(=O)O)c3c(cnn3C)c2N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C31H34FN7O6/c1-31(2,3)45-30(43)35-17-8-7-13-39(16-17)26-19-15-34-38(4)25(19)18(29(41)42)14-22(26)37-28(40)21-11-12-33-27(36-21)24-20(32)9-6-10-23(24)44-5/h6,9-12,14-15,17H,7-8,13,16H2,1-5H3,(H,35,43)(H,37,40)(H,41,42)/t17-/m1/s1
InChIKeyONLSNMRWOKYTBX-QGZVFWFLSA-N
XLogP4.62
TPSA160.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.65
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
[1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid
CID 139413960
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
2-(2-fluoro-6-methoxyphenyl)-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 139446103
tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate
CID 139414082
tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate
CID 86726654
2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide
CID 139415205
2-[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]acetic acid
CID 172764276
2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl(oxan-4-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide
CID 139415196
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 171344643
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86726652

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(C(=O)O)c3c(cnn3C)c2N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of 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?
The InChIKey is ONLSNMRWOKYTBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H34FN7O6/c1-31(2,3)45-30(43)35-17-8-7-13-39(16-17)26-19-15-34-38(4)25(19)18(29(41)42)14-22(26)37-28(40)21-11-12-33-27(36-21)24-20(32)9-6-10-23(24)44-5/h6,9-12,14-15,17H,7-8,13,16H2,1-5H3,(H,35,43)(H,37,40)(H,41,42)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 619.65 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139413847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).