tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate

C29H30ClF2N9O2 — CID 118143138

IUPACtert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate
SMILESCN(CC(Cc1ccc(Cl)c(F)c1)c1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)cc(F)n12)C(=O)OC(C)(C)C
InChIInChI=1S/C29H30ClF2N9O2/c1-29(2,3)43-28(42)39(4)16-19(12-17-6-7-20(30)21(31)13-17)26-38-37-25-15-18(14-23(32)41(25)26)22-8-10-33-27(35-22)36-24-9-11-34-40(24)5/h6-11,13-15,19H,12,16H2,1-5H3,(H,33,35,36)
InChIKeyUQKHROXRJFBAGY-UHFFFAOYSA-N
MW610.07 g/mol
LogP5.79
Rot. Bonds8

About tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate

tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate (PubChem CID 118143138) has the molecular formula C29H30ClF2N9O2 and a molecular weight of 610.07 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate
PubChem CID118143138
Molecular FormulaC29H30ClF2N9O2
Molecular Weight610.07 g/mol
Exact Mass609.22
IUPAC Nametert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate
SMILESCN(CC(Cc1ccc(Cl)c(F)c1)c1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)cc(F)n12)C(=O)OC(C)(C)C
InChIInChI=1S/C29H30ClF2N9O2/c1-29(2,3)43-28(42)39(4)16-19(12-17-6-7-20(30)21(31)13-17)26-38-37-25-15-18(14-23(32)41(25)26)22-8-10-33-27(35-22)36-24-9-11-34-40(24)5/h6-11,13-15,19H,12,16H2,1-5H3,(H,33,35,36)
InChIKeyUQKHROXRJFBAGY-UHFFFAOYSA-N
XLogP5.79
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate (CID 118143138) is tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate is CN(CC(Cc1ccc(Cl)c(F)c1)c1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)cc(F)n12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate?
The InChIKey is UQKHROXRJFBAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N9O2/c1-29(2,3)43-28(42)39(4)16-19(12-17-6-7-20(30)21(31)13-17)26-38-37-25-15-18(14-23(32)41(25)26)22-8-10-33-27(35-22)36-24-9-11-34-40(24)5/h6-11,13-15,19H,12,16H2,1-5H3,(H,33,35,36).
What are the key properties of tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate?
tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate has a molecular weight of 610.07 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chloro-3-fluorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 118143138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).