4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C25H20ClFN6O2 — CID 118045898

IUPAC4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)c(C#N)n1
InChIInChI=1S/C25H20ClFN6O2/c1-33-12-20(22(10-28)32-33)16-8-19(24(29)30-11-16)14-5-6-18(21(27)9-14)25(35)31-23(13-34)15-3-2-4-17(26)7-15/h2-9,11-12,23,34H,13H2,1H3,(H2,29,30)(H,31,35)/t23-/m1/s1
InChIKeyOJVXOXNSCSOMQT-HSZRJFAPSA-N
MW490.93 g/mol
LogP3.86
Rot. Bonds6

About 4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045898) has the molecular formula C25H20ClFN6O2 and a molecular weight of 490.93 g/mol. Its IUPAC name is 4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045898
Molecular FormulaC25H20ClFN6O2
Molecular Weight490.93 g/mol
Exact Mass490.13
IUPAC Name4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)c(C#N)n1
InChIInChI=1S/C25H20ClFN6O2/c1-33-12-20(22(10-28)32-33)16-8-19(24(29)30-11-16)14-5-6-18(21(27)9-14)25(35)31-23(13-34)15-3-2-4-17(26)7-15/h2-9,11-12,23,34H,13H2,1H3,(H2,29,30)(H,31,35)/t23-/m1/s1
InChIKeyOJVXOXNSCSOMQT-HSZRJFAPSA-N
XLogP3.86
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-amino-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045806
4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045864
4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045817
4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118046160
4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045399
4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 137444544
4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 123548597
4-[2-amino-5-[(4S)-2-hydroxy-1-methylpiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 134504053
4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118046995
4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 123315577
4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046570
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[2-hydroxy-1-(3-methylphenyl)ethyl]benzamide
CID 118046092

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045898) is 4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)c(C#N)n1.
What is the InChIKey of 4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is OJVXOXNSCSOMQT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H20ClFN6O2/c1-33-12-20(22(10-28)32-33)16-8-19(24(29)30-11-16)14-5-6-18(21(27)9-14)25(35)31-23(13-34)15-3-2-4-17(26)7-15/h2-9,11-12,23,34H,13H2,1H3,(H2,29,30)(H,31,35)/t23-/m1/s1.
What are the key properties of 4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 490.93 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).