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

C24H26FN5O3 — CID 157183576

IUPAC5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)c(F)c1
InChIInChI=1S/C24H26FN5O3/c1-14-4-2-3-5-17(14)24(32)28-13-15-6-7-18(19(25)12-15)21-20(23(27)31)22(26)30(29-21)16-8-10-33-11-9-16/h2-7,12,16H,8-11,13,26H2,1H3,(H2,27,31)(H,28,32)
InChIKeyGFNQTTSITGESIJ-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.96
Rot. Bonds6

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

5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide (PubChem CID 157183576) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
PubChem CID157183576
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)c(F)c1
InChIInChI=1S/C24H26FN5O3/c1-14-4-2-3-5-17(14)24(32)28-13-15-6-7-18(19(25)12-15)21-20(23(27)31)22(26)30(29-21)16-8-10-33-11-9-16/h2-7,12,16H,8-11,13,26H2,1H3,(H2,27,31)(H,28,32)
InChIKeyGFNQTTSITGESIJ-UHFFFAOYSA-N
XLogP2.96
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.96
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-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide (CID 157183576) is 5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)c(F)c1.
What is the InChIKey of 5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The InChIKey is GFNQTTSITGESIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-14-4-2-3-5-17(14)24(32)28-13-15-6-7-18(19(25)12-15)21-20(23(27)31)22(26)30(29-21)16-8-10-33-11-9-16/h2-7,12,16H,8-11,13,26H2,1H3,(H2,27,31)(H,28,32).
What are the key properties of 5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 2.96, 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-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 157183576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).