(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide

C27H28F3N5O6S — CID 154827297

About (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 154827297) has the molecular formula C27H28F3N5O6S and a molecular weight of 607.61 g/mol. Its IUPAC name is (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide
• PubChem CID: 154827297
• Molecular Formula: C27H28F3N5O6S
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.17
• IUPAC Name: (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide
• SMILES: CC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cnccc3o2)CN(c2ccc(C(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C27H28F3N5O6S/c1-16(2)35-25(37)18(15-33(26(35)38)20-7-5-19(6-8-20)27(28,29)30)14-32-24(36)21-4-3-11-34(21)42(39,40)23-12-17-13-31-10-9-22(17)41-23/h5-10,12-13,16,18,21H,3-4,11,14-15H2,1-2H3,(H,32,36)/t18?,21-/m0/s1
• InChIKey: HXYHQEHAWULZNM-ZYZRXSCRSA-N
• XLogP: 3.61
• TPSA: 133.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide (CID 154827297) is (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide is CC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cnccc3o2)CN(c2ccc(C(F)(F)F)cc2)C1=O.

What is the InChIKey of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?

The InChIKey is HXYHQEHAWULZNM-ZYZRXSCRSA-N. The full InChI is InChI=1S/C27H28F3N5O6S/c1-16(2)35-25(37)18(15-33(26(35)38)20-7-5-19(6-8-20)27(28,29)30)14-32-24(36)21-4-3-11-34(21)42(39,40)23-12-17-13-31-10-9-22(17)41-23/h5-10,12-13,16,18,21H,3-4,11,14-15H2,1-2H3,(H,32,36)/t18?,21-/m0/s1.

What are the key properties of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?

(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 607.61 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 154827297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).