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

C22H19F6N5O3 — CID 44570224

IUPAC5-amino-N-[2-[[(2,6-difluorobenzoyl)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIInChI=1S/C22H19F6N5O3/c1-32(20(35)17-15(24)3-2-4-16(17)25)11-21(36,22(26,27)28)10-30-19(34)14-9-31-33(18(14)29)13-7-5-12(23)6-8-13/h2-9,36H,10-11,29H2,1H3,(H,30,34)
InChIKeyMVKOXOCIOJFWSG-UHFFFAOYSA-N
MW515.41 g/mol
LogP2.67
Rot. Bonds7

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

5-amino-N-[2-[[(2,6-difluorobenzoyl)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 44570224) has the molecular formula C22H19F6N5O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is 5-amino-N-[2-[[(2,6-difluorobenzoyl)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-[[(2,6-difluorobenzoyl)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID44570224
Molecular FormulaC22H19F6N5O3
Molecular Weight515.41 g/mol
Exact Mass515.14
IUPAC Name5-amino-N-[2-[[(2,6-difluorobenzoyl)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIInChI=1S/C22H19F6N5O3/c1-32(20(35)17-15(24)3-2-4-16(17)25)11-21(36,22(26,27)28)10-30-19(34)14-9-31-33(18(14)29)13-7-5-12(23)6-8-13/h2-9,36H,10-11,29H2,1H3,(H,30,34)
InChIKeyMVKOXOCIOJFWSG-UHFFFAOYSA-N
XLogP2.67
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 52.67
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)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 44570224) is 5-amino-N-[2-[[(2,6-difluorobenzoyl)-methylamino]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)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CN(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)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is MVKOXOCIOJFWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N5O3/c1-32(20(35)17-15(24)3-2-4-16(17)25)11-21(36,22(26,27)28)10-30-19(34)14-9-31-33(18(14)29)13-7-5-12(23)6-8-13/h2-9,36H,10-11,29H2,1H3,(H,30,34).
What are the key properties of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
5-amino-N-[2-[[(2,6-difluorobenzoyl)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 515.41 g/mol, XLogP of 2.67, 7 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)-methylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 44570224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).