4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide

C26H26FN5O2 — CID 118046677

IUPAC4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide
SMILESCc1cccc([C@@H](CO)NC(=O)c2ccc(-c3cc(-c4cn(C)nc4C)cnc3N)cc2F)c1
InChIInChI=1S/C26H26FN5O2/c1-15-5-4-6-18(9-15)24(14-33)30-26(34)20-8-7-17(11-23(20)27)21-10-19(12-29-25(21)28)22-13-32(3)31-16(22)2/h4-13,24,33H,14H2,1-3H3,(H2,28,29)(H,30,34)/t24-/m1/s1
InChIKeyUHQPEYLGRTWHMA-XMMPIXPASA-N
MW459.53 g/mol
LogP3.95
Rot. Bonds6

About 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide

4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide (PubChem CID 118046677) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide
PubChem CID118046677
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide
SMILESCc1cccc([C@@H](CO)NC(=O)c2ccc(-c3cc(-c4cn(C)nc4C)cnc3N)cc2F)c1
InChIInChI=1S/C26H26FN5O2/c1-15-5-4-6-18(9-15)24(14-33)30-26(34)20-8-7-17(11-23(20)27)21-10-19(12-29-25(21)28)22-13-32(3)31-16(22)2/h4-13,24,33H,14H2,1-3H3,(H2,28,29)(H,30,34)/t24-/m1/s1
InChIKeyUHQPEYLGRTWHMA-XMMPIXPASA-N
XLogP3.95
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-amino-5-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045107
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide
CID 118045217
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 118045229
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 118045231
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide (CID 118046677) is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide is Cc1cccc([C@@H](CO)NC(=O)c2ccc(-c3cc(-c4cn(C)nc4C)cnc3N)cc2F)c1.
What is the InChIKey of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide?
The InChIKey is UHQPEYLGRTWHMA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-15-5-4-6-18(9-15)24(14-33)30-26(34)20-8-7-17(11-23(20)27)21-10-19(12-29-25(21)28)22-13-32(3)31-16(22)2/h4-13,24,33H,14H2,1-3H3,(H2,28,29)(H,30,34)/t24-/m1/s1.
What are the key properties of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide?
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide has a molecular weight of 459.53 g/mol, XLogP of 3.95, 6 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]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 118046677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).