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

C24H26FN5O3 — CID 157102699

IUPAC5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCCOC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C24H26FN5O3/c1-14-4-9-17(25)11-19(14)24(32)28-12-15-5-7-16(8-6-15)21-20(23(27)31)22(26)30(29-21)18-3-2-10-33-13-18/h4-9,11,18H,2-3,10,12-13,26H2,1H3,(H2,27,31)(H,28,32)
InChIKeyMYJHRWRKDWUMCP-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.96
Rot. Bonds6

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

5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide (PubChem CID 157102699) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide
PubChem CID157102699
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCCOC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C24H26FN5O3/c1-14-4-9-17(25)11-19(14)24(32)28-12-15-5-7-16(8-6-15)21-20(23(27)31)22(26)30(29-21)18-3-2-10-33-13-18/h4-9,11,18H,2-3,10,12-13,26H2,1H3,(H2,27,31)(H,28,32)
InChIKeyMYJHRWRKDWUMCP-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-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide (CID 157102699) is 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide is Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCCOC3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide?
The InChIKey is MYJHRWRKDWUMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-14-4-9-17(25)11-19(14)24(32)28-12-15-5-7-16(8-6-15)21-20(23(27)31)22(26)30(29-21)18-3-2-10-33-13-18/h4-9,11,18H,2-3,10,12-13,26H2,1H3,(H2,27,31)(H,28,32).
What are the key properties of 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide?
5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-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-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 157102699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).