N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide

C24H21ClFN9O — CID 118216522

IUPACN-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide
SMILESCC(=O)NC(Cc1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ccn12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H21ClFN9O/c1-14(36)29-20(15-3-4-18(26)17(25)11-15)13-23-33-32-22-12-16(7-10-35(22)23)19-5-8-27-24(30-19)31-21-6-9-28-34(21)2/h3-12,20H,13H2,1-2H3,(H,29,36)(H,27,30,31)
InChIKeyQYESILPYRFSBFT-UHFFFAOYSA-N
MW505.95 g/mol
LogP3.88
Rot. Bonds7

About N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide

N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide (PubChem CID 118216522) has the molecular formula C24H21ClFN9O and a molecular weight of 505.95 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide
PubChem CID118216522
Molecular FormulaC24H21ClFN9O
Molecular Weight505.95 g/mol
Exact Mass505.15
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide
SMILESCC(=O)NC(Cc1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ccn12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H21ClFN9O/c1-14(36)29-20(15-3-4-18(26)17(25)11-15)13-23-33-32-22-12-16(7-10-35(22)23)19-5-8-27-24(30-19)31-21-6-9-28-34(21)2/h3-12,20H,13H2,1-2H3,(H,29,36)(H,27,30,31)
InChIKeyQYESILPYRFSBFT-UHFFFAOYSA-N
XLogP3.88
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide (CID 118216522) is N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide is CC(=O)NC(Cc1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ccn12)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide?
The InChIKey is QYESILPYRFSBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN9O/c1-14(36)29-20(15-3-4-18(26)17(25)11-15)13-23-33-32-22-12-16(7-10-35(22)23)19-5-8-27-24(30-19)31-21-6-9-28-34(21)2/h3-12,20H,13H2,1-2H3,(H,29,36)(H,27,30,31).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide?
N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide has a molecular weight of 505.95 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)-2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]acetamide is sourced from PubChem (CID 118216522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).