[3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

C25H19F4N5O4 — CID 175102738

About [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

[3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (PubChem CID 175102738) has the molecular formula C25H19F4N5O4 and a molecular weight of 529.45 g/mol. Its IUPAC name is [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• PubChem CID: 175102738
• Molecular Formula: C25H19F4N5O4
• Molecular Weight: 529.45 g/mol
• Exact Mass: 529.14
• IUPAC Name: [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• SMILES: O=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)c3ccncc3)ccc2F)c1
• InChI: InChI=1S/C25H19F4N5O4/c26-18-5-4-16(22(35)15-6-8-30-9-7-15)11-19(18)32-23(36)20-12-21(25(27,28)29)33-34(20)17-3-1-2-14(10-17)13-31-24(37)38/h1-12,22,31,35H,13H2,(H,32,36)(H,37,38)
• InChIKey: RYSSBVUDAQMIBH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 129.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The IUPAC name of [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (CID 175102738) is [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

What is the SMILES notation for [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The canonical SMILES for [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)c3ccncc3)ccc2F)c1.

What is the InChIKey of [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The InChIKey is RYSSBVUDAQMIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O4/c26-18-5-4-16(22(35)15-6-8-30-9-7-15)11-19(18)32-23(36)20-12-21(25(27,28)29)33-34(20)17-3-1-2-14(10-17)13-31-24(37)38/h1-12,22,31,35H,13H2,(H,32,36)(H,37,38).

What are the key properties of [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

[3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid has a molecular weight of 529.45 g/mol, XLogP of 4.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 175102738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).