4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide

C26H24F3N5O2 — CID 118045983

IUPAC4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(C(F)F)c3)c(F)c2)c1
InChIInChI=1S/C26H24F3N5O2/c1-14-21(12-34(2)33-14)18-9-20(25(30)31-11-18)15-6-7-19(22(27)10-15)26(36)32-23(13-35)16-4-3-5-17(8-16)24(28)29/h3-12,23-24,35H,13H2,1-2H3,(H2,30,31)(H,32,36)/t23-/m1/s1
InChIKeyUXXNKXDNVNRUHV-HSZRJFAPSA-N
MW495.51 g/mol
LogP4.58
Rot. Bonds7

About 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045983) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045983
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(C(F)F)c3)c(F)c2)c1
InChIInChI=1S/C26H24F3N5O2/c1-14-21(12-34(2)33-14)18-9-20(25(30)31-11-18)15-6-7-19(22(27)10-15)26(36)32-23(13-35)16-4-3-5-17(8-16)24(28)29/h3-12,23-24,35H,13H2,1-2H3,(H2,30,31)(H,32,36)/t23-/m1/s1
InChIKeyUXXNKXDNVNRUHV-HSZRJFAPSA-N
XLogP4.58
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide
CID 118045217
4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045253
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045339
4-(3-amino-6-pyridin-4-ylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045402
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
CID 118045443
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045453
4-[2-amino-5-(1-methylpyrazol-4-yl)pyridin-3-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045484
4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyridin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045490
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045516
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045570
4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
CID 118045576
4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045595

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118045983) is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide is Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(C(F)F)c3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is UXXNKXDNVNRUHV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-14-21(12-34(2)33-14)18-9-20(25(30)31-11-18)15-6-7-19(22(27)10-15)26(36)32-23(13-35)16-4-3-5-17(8-16)24(28)29/h3-12,23-24,35H,13H2,1-2H3,(H2,30,31)(H,32,36)/t23-/m1/s1.
What are the key properties of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 495.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).