4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide

C27H21F3N8O2S — CID 58686105

About 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686105) has the molecular formula C27H21F3N8O2S and a molecular weight of 578.58 g/mol. Its IUPAC name is 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58686105
• Molecular Formula: C27H21F3N8O2S
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.15
• IUPAC Name: 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide
• SMILES: Cn1nnnc1-c1ccc2c(c1)CC[C@H]2NC(=O)c1cc(C(=O)NCc2ccc3cc(C(F)(F)F)sc3c2)ncn1
• InChI: InChI=1S/C27H21F3N8O2S/c1-38-24(35-36-37-38)17-4-6-18-15(9-17)5-7-19(18)34-26(40)21-11-20(32-13-33-21)25(39)31-12-14-2-3-16-10-23(27(28,29)30)41-22(16)8-14/h2-4,6,8-11,13,19H,5,7,12H2,1H3,(H,31,39)(H,34,40)/t19-/m1/s1
• InChIKey: SOFPORZDOBHGKZ-LJQANCHMSA-N
• XLogP: 4.25
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide (CID 58686105) is 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide is Cn1nnnc1-c1ccc2c(c1)CC[C@H]2NC(=O)c1cc(C(=O)NCc2ccc3cc(C(F)(F)F)sc3c2)ncn1.

What is the InChIKey of 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is SOFPORZDOBHGKZ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H21F3N8O2S/c1-38-24(35-36-37-38)17-4-6-18-15(9-17)5-7-19(18)34-26(40)21-11-20(32-13-33-21)25(39)31-12-14-2-3-16-10-23(27(28,29)30)41-22(16)8-14/h2-4,6,8-11,13,19H,5,7,12H2,1H3,(H,31,39)(H,34,40)/t19-/m1/s1.

What are the key properties of 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide?

4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 578.58 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).