5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide

C22H23F4N5O2 — CID 155074523

IUPAC5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1NCc1ccc(-c2nn(CC(C)C(F)(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C22H23F4N5O2/c1-12(22(24,25)26)11-31-20(27)18(21(28)32)19(30-31)14-5-3-13(4-6-14)10-29-16-9-15(23)7-8-17(16)33-2/h3-9,12,29H,10-11,27H2,1-2H3,(H2,28,32)
InChIKeyXVPOBINVOIUAOC-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.19
Rot. Bonds8

About 5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide

5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 155074523) has the molecular formula C22H23F4N5O2 and a molecular weight of 465.45 g/mol. Its IUPAC name is 5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide
PubChem CID155074523
Molecular FormulaC22H23F4N5O2
Molecular Weight465.45 g/mol
Exact Mass465.18
IUPAC Name5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1NCc1ccc(-c2nn(CC(C)C(F)(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C22H23F4N5O2/c1-12(22(24,25)26)11-31-20(27)18(21(28)32)19(30-31)14-5-3-13(4-6-14)10-29-16-9-15(23)7-8-17(16)33-2/h3-9,12,29H,10-11,27H2,1-2H3,(H2,28,32)
InChIKeyXVPOBINVOIUAOC-UHFFFAOYSA-N
XLogP4.19
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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US10214509, Example 38
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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide (CID 155074523) is 5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide is COc1ccc(F)cc1NCc1ccc(-c2nn(CC(C)C(F)(F)F)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is XVPOBINVOIUAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O2/c1-12(22(24,25)26)11-31-20(27)18(21(28)32)19(30-31)14-5-3-13(4-6-14)10-29-16-9-15(23)7-8-17(16)33-2/h3-9,12,29H,10-11,27H2,1-2H3,(H2,28,32).
What are the key properties of 5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide?
5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 465.45 g/mol, XLogP of 4.19, 8 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-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155074523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).