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

C26H30FN5O3 — CID 157267074

IUPAC5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCCOC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C26H30FN5O3/c1-15-5-10-20(27)12-21(15)26(34)30-13-17-6-8-18(9-7-17)23-22(25(29)33)24(28)32(31-23)16(2)19-4-3-11-35-14-19/h5-10,12,16,19H,3-4,11,13-14,28H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyCJIVUJPPGLUIQR-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.60
Rot. Bonds7

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

5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 157267074) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide
PubChem CID157267074
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCCOC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C26H30FN5O3/c1-15-5-10-20(27)12-21(15)26(34)30-13-17-6-8-18(9-7-17)23-22(25(29)33)24(28)32(31-23)16(2)19-4-3-11-35-14-19/h5-10,12,16,19H,3-4,11,13-14,28H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyCJIVUJPPGLUIQR-UHFFFAOYSA-N
XLogP3.60
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.60
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-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide (CID 157267074) is 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide is Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCCOC3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is CJIVUJPPGLUIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-15-5-10-20(27)12-21(15)26(34)30-13-17-6-8-18(9-7-17)23-22(25(29)33)24(28)32(31-23)16(2)19-4-3-11-35-14-19/h5-10,12,16,19H,3-4,11,13-14,28H2,1-2H3,(H2,29,33)(H,30,34).
What are the key properties of 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide?
5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.60, 7 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-[1-(oxan-3-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 157267074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).