6-N-[(3-ethyl-4-fluorophenyl)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

C27H23F4N7O2 — CID 11692493

IUPAC6-N-[(3-ethyl-4-fluorophenyl)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
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C(F)(F)F)n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C27H23F4N7O2/c1-2-15-9-14(3-7-19(15)28)12-32-24(39)21-11-22(34-13-33-21)25(40)35-20-8-5-16-10-17(4-6-18(16)20)23-36-26(38-37-23)27(29,30)31/h3-4,6-7,9-11,13,20H,2,5,8,12H2,1H3,(H,32,39)(H,35,40)(H,36,37,38)/t20-/m0/s1
InChIKeyXPGYXAKNOYKYBX-FQEVSTJZSA-N
MW553.52 g/mol
LogP4.33
Rot. Bonds7

About 6-N-[(3-ethyl-4-fluorophenyl)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-[(3-ethyl-4-fluorophenyl)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 11692493) has the molecular formula C27H23F4N7O2 and a molecular weight of 553.52 g/mol. Its IUPAC name is 6-N-[(3-ethyl-4-fluorophenyl)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-[(3-ethyl-4-fluorophenyl)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 CID11692493
Molecular FormulaC27H23F4N7O2
Molecular Weight553.52 g/mol
Exact Mass553.18
IUPAC Name6-N-[(3-ethyl-4-fluorophenyl)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
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C(F)(F)F)n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C27H23F4N7O2/c1-2-15-9-14(3-7-19(15)28)12-32-24(39)21-11-22(34-13-33-21)25(40)35-20-8-5-16-10-17(4-6-18(16)20)23-36-26(38-37-23)27(29,30)31/h3-4,6-7,9-11,13,20H,2,5,8,12H2,1H3,(H,32,39)(H,35,40)(H,36,37,38)/t20-/m0/s1
InChIKeyXPGYXAKNOYKYBX-FQEVSTJZSA-N
XLogP4.33
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.52
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-N-[(3-ethyl-4-fluorophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-ethyl-4-fluorophenyl)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-[(3-ethyl-4-fluorophenyl)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 11692493) is 6-N-[(3-ethyl-4-fluorophenyl)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-[(3-ethyl-4-fluorophenyl)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-[(3-ethyl-4-fluorophenyl)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 CCc1cc(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-[(3-ethyl-4-fluorophenyl)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 XPGYXAKNOYKYBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H23F4N7O2/c1-2-15-9-14(3-7-19(15)28)12-32-24(39)21-11-22(34-13-33-21)25(40)35-20-8-5-16-10-17(4-6-18(16)20)23-36-26(38-37-23)27(29,30)31/h3-4,6-7,9-11,13,20H,2,5,8,12H2,1H3,(H,32,39)(H,35,40)(H,36,37,38)/t20-/m0/s1.
What are the key properties of 6-N-[(3-ethyl-4-fluorophenyl)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-[(3-ethyl-4-fluorophenyl)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 553.52 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3-ethyl-4-fluorophenyl)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 11692493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).