(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide

C29H36F3N7O6S — CID 169489730

About (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide (PubChem CID 169489730) has the molecular formula C29H36F3N7O6S and a molecular weight of 667.71 g/mol. Its IUPAC name is (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide
• PubChem CID: 169489730
• Molecular Formula: C29H36F3N7O6S
• Molecular Weight: 667.71 g/mol
• Exact Mass: 667.24
• IUPAC Name: (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide
• SMILES: CCCC1NN(C)C2C(=O)NC(c3cc(S(=O)(=O)NC[C@@](C)(O)C(=O)Nc4ccc(C#N)c(C(F)(F)F)c4)ccc3OCC)NC12
• InChI: InChI=1S/C29H36F3N7O6S/c1-5-7-21-23-24(39(4)38-21)26(40)37-25(36-23)19-13-18(10-11-22(19)45-6-2)46(43,44)34-15-28(3,42)27(41)35-17-9-8-16(14-33)20(12-17)29(30,31)32/h8-13,21,23-25,34,36,38,42H,5-7,15H2,1-4H3,(H,35,41)(H,37,40)/t21?,23?,24?,25?,28-/m1/s1
• InChIKey: CHVMETGWFKEQEK-GHEPSJJBSA-N
• XLogP: 1.72
• TPSA: 184.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.71
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide?

The IUPAC name of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide (CID 169489730) is (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide?

The canonical SMILES for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide is CCCC1NN(C)C2C(=O)NC(c3cc(S(=O)(=O)NC[C@@](C)(O)C(=O)Nc4ccc(C#N)c(C(F)(F)F)c4)ccc3OCC)NC12.

What is the InChIKey of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide?

The InChIKey is CHVMETGWFKEQEK-GHEPSJJBSA-N. The full InChI is InChI=1S/C29H36F3N7O6S/c1-5-7-21-23-24(39(4)38-21)26(40)37-25(36-23)19-13-18(10-11-22(19)45-6-2)46(43,44)34-15-28(3,42)27(41)35-17-9-8-16(14-33)20(12-17)29(30,31)32/h8-13,21,23-25,34,36,38,42H,5-7,15H2,1-4H3,(H,35,41)(H,37,40)/t21?,23?,24?,25?,28-/m1/s1.

What are the key properties of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide?

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide has a molecular weight of 667.71 g/mol, XLogP of 1.72, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 169489730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).