5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C24H23F6N5O3 — CID 44570225

IUPAC5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIInChI=1S/C24H23F6N5O3/c1-2-10-34(22(37)19-17(26)4-3-5-18(19)27)13-23(38,24(28,29)30)12-32-21(36)16-11-33-35(20(16)31)15-8-6-14(25)7-9-15/h3-9,11,38H,2,10,12-13,31H2,1H3,(H,32,36)
InChIKeyXXAMVCDVWBEALK-UHFFFAOYSA-N
MW543.47 g/mol
LogP3.45
Rot. Bonds9

About 5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 44570225) has the molecular formula C24H23F6N5O3 and a molecular weight of 543.47 g/mol. Its IUPAC name is 5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID44570225
Molecular FormulaC24H23F6N5O3
Molecular Weight543.47 g/mol
Exact Mass543.17
IUPAC Name5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIInChI=1S/C24H23F6N5O3/c1-2-10-34(22(37)19-17(26)4-3-5-18(19)27)13-23(38,24(28,29)30)12-32-21(36)16-11-33-35(20(16)31)15-8-6-14(25)7-9-15/h3-9,11,38H,2,10,12-13,31H2,1H3,(H,32,36)
InChIKeyXXAMVCDVWBEALK-UHFFFAOYSA-N
XLogP3.45
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 44570225) is 5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F.
What is the InChIKey of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is XXAMVCDVWBEALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O3/c1-2-10-34(22(37)19-17(26)4-3-5-18(19)27)13-23(38,24(28,29)30)12-32-21(36)16-11-33-35(20(16)31)15-8-6-14(25)7-9-15/h3-9,11,38H,2,10,12-13,31H2,1H3,(H,32,36).
What are the key properties of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 543.47 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 44570225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).