4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide

C24H23ClN6O2 — CID 118045217

IUPAC4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide
SMILESCc1cc(-c2cc(-c3cnnn3C)cnc2N)ccc1C(=O)N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN6O2/c1-14-8-15(20-10-17(11-27-23(20)26)22-12-28-30-31(22)2)6-7-19(14)24(33)29-21(13-32)16-4-3-5-18(25)9-16/h3-12,21,32H,13H2,1-2H3,(H2,26,27)(H,29,33)/t21-/m1/s1
InChIKeyWWQLJMHLZXRPDD-OAQYLSRUSA-N
MW462.94 g/mol
LogP3.55
Rot. Bonds6

About 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide

4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide (PubChem CID 118045217) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide
PubChem CID118045217
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide
SMILESCc1cc(-c2cc(-c3cnnn3C)cnc2N)ccc1C(=O)N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN6O2/c1-14-8-15(20-10-17(11-27-23(20)26)22-12-28-30-31(22)2)6-7-19(14)24(33)29-21(13-32)16-4-3-5-18(25)9-16/h3-12,21,32H,13H2,1-2H3,(H2,26,27)(H,29,33)/t21-/m1/s1
InChIKeyWWQLJMHLZXRPDD-OAQYLSRUSA-N
XLogP3.55
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide with MolForge

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Related Compounds

Ulixertinib
CID 11719003
4-[5-Chloro-2-[(1-methylethyl)amino]-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 11668438
(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46226897
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634280
2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634283
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634285
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634730
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634733
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634737
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634740
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634741
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634742

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide?
The IUPAC name of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide (CID 118045217) is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide.
What is the SMILES notation for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide?
The canonical SMILES for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide is Cc1cc(-c2cc(-c3cnnn3C)cnc2N)ccc1C(=O)N[C@H](CO)c1cccc(Cl)c1.
What is the InChIKey of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide?
The InChIKey is WWQLJMHLZXRPDD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-14-8-15(20-10-17(11-27-23(20)26)22-12-28-30-31(22)2)6-7-19(14)24(33)29-21(13-32)16-4-3-5-18(25)9-16/h3-12,21,32H,13H2,1-2H3,(H2,26,27)(H,29,33)/t21-/m1/s1.
What are the key properties of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide?
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide has a molecular weight of 462.94 g/mol, XLogP of 3.55, 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-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide is sourced from PubChem (CID 118045217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).