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

C27H21F4N7O2 — CID 143273133

IUPAC6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC34CC3Cc3cc(-c5n[nH]c(C(F)(F)F)n5)ccc34)ncn2)ccc1F
InChIInChI=1S/C27H21F4N7O2/c1-13-6-14(2-5-19(13)28)11-32-23(39)20-9-21(34-12-33-20)24(40)36-26-10-17(26)8-16-7-15(3-4-18(16)26)22-35-25(38-37-22)27(29,30)31/h2-7,9,12,17H,8,10-11H2,1H3,(H,32,39)(H,36,40)(H,35,37,38)
InChIKeyCMEJOJNBPFQJOK-UHFFFAOYSA-N
MW551.50 g/mol
LogP3.86
Rot. Bonds6

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

6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 143273133) has the molecular formula C27H21F4N7O2 and a molecular weight of 551.50 g/mol. Its IUPAC name is 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide
PubChem CID143273133
Molecular FormulaC27H21F4N7O2
Molecular Weight551.50 g/mol
Exact Mass551.17
IUPAC Name6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC34CC3Cc3cc(-c5n[nH]c(C(F)(F)F)n5)ccc34)ncn2)ccc1F
InChIInChI=1S/C27H21F4N7O2/c1-13-6-14(2-5-19(13)28)11-32-23(39)20-9-21(34-12-33-20)24(40)36-26-10-17(26)8-16-7-15(3-4-18(16)26)22-35-25(38-37-22)27(29,30)31/h2-7,9,12,17H,8,10-11H2,1H3,(H,32,39)(H,36,40)(H,35,37,38)
InChIKeyCMEJOJNBPFQJOK-UHFFFAOYSA-N
XLogP3.86
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1R)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686882
4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58687072
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1R)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686847
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide
CID 58687015
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686649
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1R)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686662
4-N-[(1S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686187
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11576720
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-sulfonyl chloride
CID 89292808
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 11756359
N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide
CID 143602052

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide (CID 143273133) is 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NC34CC3Cc3cc(-c5n[nH]c(C(F)(F)F)n5)ccc34)ncn2)ccc1F.
What is the InChIKey of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is CMEJOJNBPFQJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O2/c1-13-6-14(2-5-19(13)28)11-32-23(39)20-9-21(34-12-33-20)24(40)36-26-10-17(26)8-16-7-15(3-4-18(16)26)22-35-25(38-37-22)27(29,30)31/h2-7,9,12,17H,8,10-11H2,1H3,(H,32,39)(H,36,40)(H,35,37,38).
What are the key properties of 6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide?
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 551.50 g/mol, XLogP of 3.86, 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-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-6,6a-dihydro-1H-cyclopropa[a]inden-1a-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143273133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).