methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate

C22H26FN9O3 — CID 166883215

About methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate

methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 166883215) has the molecular formula C22H26FN9O3 and a molecular weight of 483.51 g/mol. Its IUPAC name is methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
• PubChem CID: 166883215
• Molecular Formula: C22H26FN9O3
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.21
• IUPAC Name: methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
• SMILES: COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(N4N=CCN4)cc3)CC2F)cc1C(N)=O
• InChI: InChI=1S/C22H26FN9O3/c1-35-21(34)28-20-17(19(25)33)13-31(29-20)22(6-8-24)7-11-30(14-18(22)23)12-15-2-4-16(5-3-15)32-26-9-10-27-32/h2-5,9,13,18,27H,6-7,10-12,14H2,1H3,(H2,25,33)(H,28,29,34)
• InChIKey: RCELBSNNKVMNEE-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 153.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The IUPAC name of methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate (CID 166883215) is methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate.

What is the SMILES notation for methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The canonical SMILES for methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate is COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(N4N=CCN4)cc3)CC2F)cc1C(N)=O.

What is the InChIKey of methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The InChIKey is RCELBSNNKVMNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN9O3/c1-35-21(34)28-20-17(19(25)33)13-31(29-20)22(6-8-24)7-11-30(14-18(22)23)12-15-2-4-16(5-3-15)32-26-9-10-27-32/h2-5,9,13,18,27H,6-7,10-12,14H2,1H3,(H2,25,33)(H,28,29,34).

What are the key properties of methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 483.51 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 166883215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).