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

C26H21F4N7O2 — CID 11606292

IUPAC6-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
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C(F)(F)F)n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C26H21F4N7O2/c1-13-8-14(2-6-18(13)27)11-31-23(38)20-10-21(33-12-32-20)24(39)34-19-7-4-15-9-16(3-5-17(15)19)22-35-25(37-36-22)26(28,29)30/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,31,38)(H,34,39)(H,35,36,37)/t19-/m0/s1
InChIKeyFIUJPDHFZXOHMM-IBGZPJMESA-N
MW539.49 g/mol
LogP4.08
Rot. Bonds6

About 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

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 (PubChem CID 11606292) has the molecular formula C26H21F4N7O2 and a molecular weight of 539.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID11606292
Molecular FormulaC26H21F4N7O2
Molecular Weight539.49 g/mol
Exact Mass539.17
IUPAC Name6-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
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C(F)(F)F)n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C26H21F4N7O2/c1-13-8-14(2-6-18(13)27)11-31-23(38)20-10-21(33-12-32-20)24(39)34-19-7-4-15-9-16(3-5-17(15)19)22-35-25(37-36-22)26(28,29)30/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,31,38)(H,34,39)(H,35,36,37)/t19-/m0/s1
InChIKeyFIUJPDHFZXOHMM-IBGZPJMESA-N
XLogP4.08
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(1S)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916818
N-cyclopropyl-4-[6-(2,5-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735276
N-cyclopropyl-4-[6-(2,3-difluorobenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735278
N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393273
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-((5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)methyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393562
(R)-N-(2-((2-aminopropanamido)methyl)-4-phenylpyrimidin-5-yl)-2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393576
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118393852
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118411448
4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916802
(R)-N-(5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)-6-methylpyrimidine-4-carboxamide
CID 139412611
N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393124
N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(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-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?
The InChIKey is FIUJPDHFZXOHMM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21F4N7O2/c1-13-8-14(2-6-18(13)27)11-31-23(38)20-10-21(33-12-32-20)24(39)34-19-7-4-15-9-16(3-5-17(15)19)22-35-25(37-36-22)26(28,29)30/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,31,38)(H,34,39)(H,35,36,37)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 539.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11606292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).