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

C23H23F2N5O3 — CID 157424369

IUPAC5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)cc1F
InChIInChI=1S/C23H23F2N5O3/c1-12-2-5-15(24)9-17(12)23(32)28-10-14-4-3-13(8-18(14)25)20-19(22(27)31)21(26)30(29-20)16-6-7-33-11-16/h2-5,8-9,16H,6-7,10-11,26H2,1H3,(H2,27,31)(H,28,32)
InChIKeyOFQDFWTXTUQVKX-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.71
Rot. Bonds6

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

5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide (PubChem CID 157424369) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide
PubChem CID157424369
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)cc1F
InChIInChI=1S/C23H23F2N5O3/c1-12-2-5-15(24)9-17(12)23(32)28-10-14-4-3-13(8-18(14)25)20-19(22(27)31)21(26)30(29-20)16-6-7-33-11-16/h2-5,8-9,16H,6-7,10-11,26H2,1H3,(H2,27,31)(H,28,32)
InChIKeyOFQDFWTXTUQVKX-UHFFFAOYSA-N
XLogP2.71
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide (CID 157424369) is 5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide is Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)cc1F.
What is the InChIKey of 5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
The InChIKey is OFQDFWTXTUQVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-12-2-5-15(24)9-17(12)23(32)28-10-14-4-3-13(8-18(14)25)20-19(22(27)31)21(26)30(29-20)16-6-7-33-11-16/h2-5,8-9,16H,6-7,10-11,26H2,1H3,(H2,27,31)(H,28,32).
What are the key properties of 5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 157424369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).