2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C30H35F3N6O4 — CID 137283431

About 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 137283431) has the molecular formula C30H35F3N6O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• PubChem CID: 137283431
• Molecular Formula: C30H35F3N6O4
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.27
• IUPAC Name: 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• SMILES: CC(C)COC(=O)C1CC[C@@](CC#N)(n2nc(Nc3ccc(C4(C(F)(F)F)CCCCN4)cc3)c3c(=O)[nH]ccc32)CO1
• InChI: InChI=1S/C30H35F3N6O4/c1-19(2)17-42-27(41)23-9-12-28(13-14-34,18-43-23)39-22-10-16-35-26(40)24(22)25(38-39)37-21-7-5-20(6-8-21)29(30(31,32)33)11-3-4-15-36-29/h5-8,10,16,19,23,36H,3-4,9,11-13,15,17-18H2,1-2H3,(H,35,40)(H,37,38)/t23?,28-,29?/m0/s1
• InChIKey: RKTSMPOVVPHKMS-NWPFNTSYSA-N
• XLogP: 4.99
• TPSA: 134.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The IUPAC name of 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 137283431) is 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

What is the SMILES notation for 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The canonical SMILES for 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is CC(C)COC(=O)C1CC[C@@](CC#N)(n2nc(Nc3ccc(C4(C(F)(F)F)CCCCN4)cc3)c3c(=O)[nH]ccc32)CO1.

What is the InChIKey of 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The InChIKey is RKTSMPOVVPHKMS-NWPFNTSYSA-N. The full InChI is InChI=1S/C30H35F3N6O4/c1-19(2)17-42-27(41)23-9-12-28(13-14-34,18-43-23)39-22-10-16-35-26(40)24(22)25(38-39)37-21-7-5-20(6-8-21)29(30(31,32)33)11-3-4-15-36-29/h5-8,10,16,19,23,36H,3-4,9,11-13,15,17-18H2,1-2H3,(H,35,40)(H,37,38)/t23?,28-,29?/m0/s1.

What are the key properties of 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 600.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (5S)-5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 137283431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).