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

C24H24F3N5O4 — CID 129247994

IUPAC5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1c(F)cc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)cc1F
InChIInChI=1S/C24H24F3N5O4/c1-35-19-3-2-13(25)10-15(19)24(34)30-11-16-17(26)8-12(9-18(16)27)21-20(23(29)33)22(28)32(31-21)14-4-6-36-7-5-14/h2-3,8-10,14H,4-7,11,28H2,1H3,(H2,29,33)(H,30,34)
InChIKeyIWHCEJKERLDPGJ-UHFFFAOYSA-N
MW503.48 g/mol
LogP2.94
Rot. Bonds7

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

5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide (PubChem CID 129247994) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
PubChem CID129247994
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Name5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1c(F)cc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)cc1F
InChIInChI=1S/C24H24F3N5O4/c1-35-19-3-2-13(25)10-15(19)24(34)30-11-16-17(26)8-12(9-18(16)27)21-20(23(29)33)22(28)32(31-21)14-4-6-36-7-5-14/h2-3,8-10,14H,4-7,11,28H2,1H3,(H2,29,33)(H,30,34)
InChIKeyIWHCEJKERLDPGJ-UHFFFAOYSA-N
XLogP2.94
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide (CID 129247994) is 5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide is COc1ccc(F)cc1C(=O)NCc1c(F)cc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)cc1F.
What is the InChIKey of 5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The InChIKey is IWHCEJKERLDPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-35-19-3-2-13(25)10-15(19)24(34)30-11-16-17(26)8-12(9-18(16)27)21-20(23(29)33)22(28)32(31-21)14-4-6-36-7-5-14/h2-3,8-10,14H,4-7,11,28H2,1H3,(H2,29,33)(H,30,34).
What are the key properties of 5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide has a molecular weight of 503.48 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 129247994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).