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

C25H19F4N5O4 — CID 175102738

IUPAC[3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)c3ccncc3)ccc2F)c1
InChIInChI=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)
InChIKeyRYSSBVUDAQMIBH-UHFFFAOYSA-N
MW529.45 g/mol
LogP4.53
Rot. Bonds7

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 CID175102738
Molecular FormulaC25H19F4N5O4
Molecular Weight529.45 g/mol
Exact Mass529.14
IUPAC Name[3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)c3ccncc3)ccc2F)c1
InChIInChI=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)
InChIKeyRYSSBVUDAQMIBH-UHFFFAOYSA-N
XLogP4.53
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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).