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

C24H25F3N6O2 — CID 145332636

IUPAC5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCNCC3(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C24H25F3N6O2/c1-13-2-7-16(25)10-17(13)23(35)31-11-14-3-5-15(6-4-14)20-19(22(29)34)21(28)33(32-20)18-8-9-30-12-24(18,26)27/h2-7,10,18,30H,8-9,11-12,28H2,1H3,(H2,29,34)(H,31,35)
InChIKeyFXPZEKWHKNECRJ-UHFFFAOYSA-N
MW486.50 g/mol
LogP2.78
Rot. Bonds6

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

5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 145332636) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
PubChem CID145332636
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCNCC3(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C24H25F3N6O2/c1-13-2-7-16(25)10-17(13)23(35)31-11-14-3-5-15(6-4-14)20-19(22(29)34)21(28)33(32-20)18-8-9-30-12-24(18,26)27/h2-7,10,18,30H,8-9,11-12,28H2,1H3,(H2,29,34)(H,31,35)
InChIKeyFXPZEKWHKNECRJ-UHFFFAOYSA-N
XLogP2.78
TPSA128.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 145332636) is 5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCNCC3(F)F)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is FXPZEKWHKNECRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-13-2-7-16(25)10-17(13)23(35)31-11-14-3-5-15(6-4-14)20-19(22(29)34)21(28)33(32-20)18-8-9-30-12-24(18,26)27/h2-7,10,18,30H,8-9,11-12,28H2,1H3,(H2,29,34)(H,31,35).
What are the key properties of 5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 145332636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).