6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C26H21F4N7O3 — CID 11512370

IUPAC6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C(F)(F)F)n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C26H21F4N7O3/c1-40-21-8-13(2-6-17(21)27)11-31-23(38)19-10-20(33-12-32-19)24(39)34-18-7-4-14-9-15(3-5-16(14)18)22-35-25(37-36-22)26(28,29)30/h2-3,5-6,8-10,12,18H,4,7,11H2,1H3,(H,31,38)(H,34,39)(H,35,36,37)/t18-/m0/s1
InChIKeyOLCZYLPCLRPOJV-SFHVURJKSA-N
MW555.49 g/mol
LogP3.78
Rot. Bonds7

About 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 11512370) has the molecular formula C26H21F4N7O3 and a molecular weight of 555.49 g/mol. Its IUPAC name is 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
PubChem CID11512370
Molecular FormulaC26H21F4N7O3
Molecular Weight555.49 g/mol
Exact Mass555.16
IUPAC Name6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C(F)(F)F)n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C26H21F4N7O3/c1-40-21-8-13(2-6-17(21)27)11-31-23(38)19-10-20(33-12-32-19)24(39)34-18-7-4-14-9-15(3-5-16(14)18)22-35-25(37-36-22)26(28,29)30/h2-3,5-6,8-10,12,18H,4,7,11H2,1H3,(H,31,38)(H,34,39)(H,35,36,37)/t18-/m0/s1
InChIKeyOLCZYLPCLRPOJV-SFHVURJKSA-N
XLogP3.78
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.49
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 134793576
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11504293
6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11511661
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11518705
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11519695
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11562416
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11592104
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11606292
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11606328
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(4-methyl-5-oxotetrazol-1-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11642670
4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide
CID 11649663
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11649740

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 11512370) is 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is COc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C(F)(F)F)n5)ccc43)ncn2)ccc1F.
What is the InChIKey of 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is OLCZYLPCLRPOJV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21F4N7O3/c1-40-21-8-13(2-6-17(21)27)11-31-23(38)19-10-20(33-12-32-19)24(39)34-18-7-4-14-9-15(3-5-16(14)18)22-35-25(37-36-22)26(28,29)30/h2-3,5-6,8-10,12,18H,4,7,11H2,1H3,(H,31,38)(H,34,39)(H,35,36,37)/t18-/m0/s1.
What are the key properties of 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 555.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 11512370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).