pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate

C25H21F3N6O3 — CID 16738904

About pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 16738904) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate
• PubChem CID: 16738904
• Molecular Formula: C25H21F3N6O3
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.16
• IUPAC Name: pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate
• SMILES: Nc1cn(-c2cccc(C(F)(F)F)c2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
• InChI: InChI=1S/C25H21F3N6O3/c26-25(27,28)19-4-1-5-20(11-19)34-14-21(29)22(33-34)32-23(35)18-8-6-16(7-9-18)13-31-24(36)37-15-17-3-2-10-30-12-17/h1-12,14H,13,15,29H2,(H,31,36)(H,32,33,35)
• InChIKey: NCGHQJUZAKQTQJ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate?

The IUPAC name of pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate (CID 16738904) is pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate.

What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate?

The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate is Nc1cn(-c2cccc(C(F)(F)F)c2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.

What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate?

The InChIKey is NCGHQJUZAKQTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c26-25(27,28)19-4-1-5-20(11-19)34-14-21(29)22(33-34)32-23(35)18-8-6-16(7-9-18)13-31-24(36)37-15-17-3-2-10-30-12-17/h1-12,14H,13,15,29H2,(H,31,36)(H,32,33,35).

What are the key properties of pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate?

pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 510.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl N-[[4-[[4-amino-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 16738904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).