5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide

C23H22F3N5O3 — CID 157102698

IUPAC5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)c(F)c1F
InChIInChI=1S/C23H22F3N5O3/c1-11-2-4-13(24)8-16(11)23(33)29-9-12-3-5-15(19(26)18(12)25)20-17(22(28)32)21(27)31(30-20)14-6-7-34-10-14/h2-5,8,14H,6-7,9-10,27H2,1H3,(H2,28,32)(H,29,33)
InChIKeyCGXYBBVHCSBEHR-UHFFFAOYSA-N
MW473.46 g/mol
LogP2.85
Rot. Bonds6

About 5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide

5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide (PubChem CID 157102698) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide
PubChem CID157102698
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)c(F)c1F
InChIInChI=1S/C23H22F3N5O3/c1-11-2-4-13(24)8-16(11)23(33)29-9-12-3-5-15(19(26)18(12)25)20-17(22(28)32)21(27)31(30-20)14-6-7-34-10-14/h2-5,8,14H,6-7,9-10,27H2,1H3,(H2,28,32)(H,29,33)
InChIKeyCGXYBBVHCSBEHR-UHFFFAOYSA-N
XLogP2.85
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide (CID 157102698) is 5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide is Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)c(F)c1F.
What is the InChIKey of 5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
The InChIKey is CGXYBBVHCSBEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-11-2-4-13(24)8-16(11)23(33)29-9-12-3-5-15(19(26)18(12)25)20-17(22(28)32)21(27)31(30-20)14-6-7-34-10-14/h2-5,8,14H,6-7,9-10,27H2,1H3,(H2,28,32)(H,29,33).
What are the key properties of 5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 157102698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).