N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

C25H25ClF5N5O2 — CID 171362307

About N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 171362307) has the molecular formula C25H25ClF5N5O2 and a molecular weight of 557.95 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
• PubChem CID: 171362307
• Molecular Formula: C25H25ClF5N5O2
• Molecular Weight: 557.95 g/mol
• Exact Mass: 557.16
• IUPAC Name: N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
• SMILES: NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C1
• InChI: InChI=1S/C25H25ClF5N5O2/c26-16-5-1-2-6-19(16)38-20-8-7-17(33-24(37)18-9-11-36(34-18)14-21(27)28)23(22(20)25(29,30)31)35-10-3-4-15(12-32)13-35/h1-2,5-9,11,15,21H,3-4,10,12-14,32H2,(H,33,37)/t15-/m0/s1
• InChIKey: FSCRXJOSFNGEHT-HNNXBMFYSA-N
• XLogP: 6.04
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.95
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 171362307) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C1.

What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?

The InChIKey is FSCRXJOSFNGEHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25ClF5N5O2/c26-16-5-1-2-6-19(16)38-20-8-7-17(33-24(37)18-9-11-36(34-18)14-21(27)28)23(22(20)25(29,30)31)35-10-3-4-15(12-32)13-35/h1-2,5-9,11,15,21H,3-4,10,12-14,32H2,(H,33,37)/t15-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 557.95 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(2-chlorophenoxy)-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171362307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).