(1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

C28H25F3N6O4S — CID 146385986

About (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

(1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146385986) has the molecular formula C28H25F3N6O4S and a molecular weight of 598.61 g/mol. Its IUPAC name is (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 146385986
• Molecular Formula: C28H25F3N6O4S
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.16
• IUPAC Name: (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
• SMILES: CS(=O)(=O)c1ccc2c(c1)CN(C(=O)CC#N)[C@H]2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
• InChI: InChI=1S/C28H25F3N6O4S/c1-42(40,41)22-8-9-23-18(12-22)16-37(24(38)10-11-32)25(23)26(39)35-20-13-33-27(34-14-20)36(21-6-7-21)15-17-2-4-19(5-3-17)28(29,30)31/h2-5,8-9,12-14,21,25H,6-7,10,15-16H2,1H3,(H,35,39)/t25-/m1/s1
• InChIKey: KDVWGQGTSOZMOH-RUZDIDTESA-N
• XLogP: 4.00
• TPSA: 136.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?

The IUPAC name of (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (CID 146385986) is (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

What is the SMILES notation for (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is CS(=O)(=O)c1ccc2c(c1)CN(C(=O)CC#N)[C@H]2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1.

What is the InChIKey of (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?

The InChIKey is KDVWGQGTSOZMOH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25F3N6O4S/c1-42(40,41)22-8-9-23-18(12-22)16-37(24(38)10-11-32)25(23)26(39)35-20-13-33-27(34-14-20)36(21-6-7-21)15-17-2-4-19(5-3-17)28(29,30)31/h2-5,8-9,12-14,21,25H,6-7,10,15-16H2,1H3,(H,35,39)/t25-/m1/s1.

What are the key properties of (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?

(1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 598.61 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146385986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).