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

C26H21F4N7O3 — CID 58686953

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

6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686953) has the molecular formula C26H21F4N7O3 and a molecular weight of 555.49 g/mol. Its IUPAC name is 6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58686953
• Molecular Formula: C26H21F4N7O3
• Molecular Weight: 555.49 g/mol
• Exact Mass: 555.16
• IUPAC Name: 6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: Cn1ncnc1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)(F)F)c2)ncn1
• InChI: InChI=1S/C26H21F4N7O3/c1-37-23(34-13-35-37)16-3-5-17-15(9-16)4-7-19(17)36-25(39)21-10-20(32-12-33-21)24(38)31-11-14-2-6-18(27)22(8-14)40-26(28,29)30/h2-3,5-6,8-10,12-13,19H,4,7,11H2,1H3,(H,31,38)(H,36,39)/t19-/m0/s1
• InChIKey: ZNNBTABJOSYQDC-IBGZPJMESA-N
• XLogP: 3.66
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-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-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 58686953) is 6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-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-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-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-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Cn1ncnc1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)(F)F)c2)ncn1.

What is the InChIKey of 6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is ZNNBTABJOSYQDC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21F4N7O3/c1-37-23(34-13-35-37)16-3-5-17-15(9-16)4-7-19(17)36-25(39)21-10-20(32-12-33-21)24(38)31-11-14-2-6-18(27)22(8-14)40-26(28,29)30/h2-3,5-6,8-10,12-13,19H,4,7,11H2,1H3,(H,31,38)(H,36,39)/t19-/m0/s1.

What are the key properties of 6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-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 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(2-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).