N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C27H21F2N5O3 — CID 139413891

IUPACN-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2-c2cccc(CO)c2)n1
InChIInChI=1S/C27H21F2N5O3/c1-34-25-17(13-31-34)23(16-6-3-5-15(11-16)14-35)21(12-19(25)29)33-27(36)20-9-10-30-26(32-20)24-18(28)7-4-8-22(24)37-2/h3-13,35H,14H2,1-2H3,(H,33,36)
InChIKeyLWBULRUHPIQNTQ-UHFFFAOYSA-N
MW501.49 g/mol
LogP4.73
Rot. Bonds6

About N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139413891) has the molecular formula C27H21F2N5O3 and a molecular weight of 501.49 g/mol. Its IUPAC name is N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139413891
Molecular FormulaC27H21F2N5O3
Molecular Weight501.49 g/mol
Exact Mass501.16
IUPAC NameN-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2-c2cccc(CO)c2)n1
InChIInChI=1S/C27H21F2N5O3/c1-34-25-17(13-31-34)23(16-6-3-5-15(11-16)14-35)21(12-19(25)29)33-27(36)20-9-10-30-26(32-20)24-18(28)7-4-8-22(24)37-2/h3-13,35H,14H2,1-2H3,(H,33,36)
InChIKeyLWBULRUHPIQNTQ-UHFFFAOYSA-N
XLogP4.73
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide with MolForge

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Related Compounds

US10752635, Example 5, Peak 1
CID 139413844
US10752635, Example 1, Peak 2
CID 139413859
US10752635, Example 35
CID 139413881
US10752635, Example 4, Peak 2
CID 139413887
US10752635, Example 3, Peak 1
CID 139413895
US10752635, Example 4, Peak 1
CID 139413928
3-[[4-[1-[3-(2-Methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 122189707
(S)-6-((1-amino-1-oxopropan-2-yl)amino)-2-(4-((7-fluoro-1-methyl-1H-indazol-4-yl)oxy)phenyl)pyrimidine-4-carboxamide
CID 118196237
N-{4-[(1R,3S,5S)-3-Amino-5-methylcyclohexyl]pyridin-3-yl}-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 118644461
US10752635, Example 13
CID 139413845
US10752635, Example 12
CID 139413846
US10752635, Example 30
CID 139413849

Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139413891) is N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2-c2cccc(CO)c2)n1.
What is the InChIKey of N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is LWBULRUHPIQNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3/c1-34-25-17(13-31-34)23(16-6-3-5-15(11-16)14-35)21(12-19(25)29)33-27(36)20-9-10-30-26(32-20)24-18(28)7-4-8-22(24)37-2/h3-13,35H,14H2,1-2H3,(H,33,36).
What are the key properties of N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 501.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-4-[3-(hydroxymethyl)phenyl]-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139413891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).