N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide

C31H32ClF5N8O3 — CID 118533822

About N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide

N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide (PubChem CID 118533822) has the molecular formula C31H32ClF5N8O3 and a molecular weight of 695.09 g/mol. Its IUPAC name is N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
• PubChem CID: 118533822
• Molecular Formula: C31H32ClF5N8O3
• Molecular Weight: 695.09 g/mol
• Exact Mass: 694.22
• IUPAC Name: N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
• SMILES: CNc1[nH]ncc1C(=O)Nc1cn(CC(=O)N2CCC(N(Cc3ccccc3)CC(F)(F)F)CC2)nc1-c1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C31H32ClF5N8O3/c1-38-28-23(14-39-41-28)29(47)40-24-16-45(42-27(24)22-13-20(32)7-8-25(22)48-30(33)34)17-26(46)43-11-9-21(10-12-43)44(18-31(35,36)37)15-19-5-3-2-4-6-19/h2-8,13-14,16,21,30H,9-12,15,17-18H2,1H3,(H,40,47)(H2,38,39,41)
• InChIKey: WQRGUEXTRFLDAY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 120.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.09
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide?

The IUPAC name of N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide (CID 118533822) is N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide.

What is the SMILES notation for N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide?

The canonical SMILES for N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide is CNc1[nH]ncc1C(=O)Nc1cn(CC(=O)N2CCC(N(Cc3ccccc3)CC(F)(F)F)CC2)nc1-c1cc(Cl)ccc1OC(F)F.

What is the InChIKey of N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide?

The InChIKey is WQRGUEXTRFLDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF5N8O3/c1-38-28-23(14-39-41-28)29(47)40-24-16-45(42-27(24)22-13-20(32)7-8-25(22)48-30(33)34)17-26(46)43-11-9-21(10-12-43)44(18-31(35,36)37)15-19-5-3-2-4-6-19/h2-8,13-14,16,21,30H,9-12,15,17-18H2,1H3,(H,40,47)(H2,38,39,41).

What are the key properties of N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide?

N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 695.09 g/mol, XLogP of 5.88, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-[benzyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 118533822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).