1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide

C24H27FN6O2 — CID 166883214

About 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide (PubChem CID 166883214) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide
• PubChem CID: 166883214
• Molecular Formula: C24H27FN6O2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.22
• IUPAC Name: 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide
• SMILES: CNc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccc(C)o4)cc3)CC2F)cc1C(N)=O
• InChI: InChI=1S/C24H27FN6O2/c1-16-3-8-20(33-16)18-6-4-17(5-7-18)13-30-12-10-24(9-11-26,21(25)15-30)31-14-19(22(27)32)23(28-2)29-31/h3-8,14,21H,9-10,12-13,15H2,1-2H3,(H2,27,32)(H,28,29)
• InChIKey: CVDCXSZLJZZWSC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 113.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide?

The IUPAC name of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide (CID 166883214) is 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide?

The canonical SMILES for 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide is CNc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccc(C)o4)cc3)CC2F)cc1C(N)=O.

What is the InChIKey of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide?

The InChIKey is CVDCXSZLJZZWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-16-3-8-20(33-16)18-6-4-17(5-7-18)13-30-12-10-24(9-11-26,21(25)15-30)31-14-19(22(27)32)23(28-2)29-31/h3-8,14,21H,9-10,12-13,15H2,1-2H3,(H2,27,32)(H,28,29).

What are the key properties of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide?

1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 166883214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).