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

C23H24F3N5O3 — CID 157443244

IUPAC5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(CCO)C(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C23H24F3N5O3/c1-12-2-7-15(24)10-16(12)23(34)29-11-13-3-5-14(6-4-13)19-18(22(28)33)21(27)31(30-19)17(8-9-32)20(25)26/h2-7,10,17,20,32H,8-9,11,27H2,1H3,(H2,28,33)(H,29,34)
InChIKeyDXGRJNFXDKLWJO-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.80
Rot. Bonds9

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

5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 157443244) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
PubChem CID157443244
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(CCO)C(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C23H24F3N5O3/c1-12-2-7-15(24)10-16(12)23(34)29-11-13-3-5-14(6-4-13)19-18(22(28)33)21(27)31(30-19)17(8-9-32)20(25)26/h2-7,10,17,20,32H,8-9,11,27H2,1H3,(H2,28,33)(H,29,34)
InChIKeyDXGRJNFXDKLWJO-UHFFFAOYSA-N
XLogP2.80
TPSA136.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 157443244) is 5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(CCO)C(F)F)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is DXGRJNFXDKLWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-12-2-7-15(24)10-16(12)23(34)29-11-13-3-5-14(6-4-13)19-18(22(28)33)21(27)31(30-19)17(8-9-32)20(25)26/h2-7,10,17,20,32H,8-9,11,27H2,1H3,(H2,28,33)(H,29,34).
What are the key properties of 5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 157443244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).