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

C28H29ClFN9O2 — CID 118143214

IUPACtert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c(C(CNC(=O)OC(C)(C)C)Cc4ccc(Cl)cc4)nnc3c2)n1
InChIInChI=1S/C28H29ClFN9O2/c1-28(2,3)41-27(40)32-16-19(13-17-5-7-20(29)8-6-17)25-37-36-24-15-18(14-22(30)39(24)25)21-9-11-31-26(34-21)35-23-10-12-33-38(23)4/h5-12,14-15,19H,13,16H2,1-4H3,(H,32,40)(H,31,34,35)
InChIKeyDTYQVZAEXMEIBI-UHFFFAOYSA-N
MW578.05 g/mol
LogP5.31
Rot. Bonds8

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

tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate (PubChem CID 118143214) has the molecular formula C28H29ClFN9O2 and a molecular weight of 578.05 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
PubChem CID118143214
Molecular FormulaC28H29ClFN9O2
Molecular Weight578.05 g/mol
Exact Mass577.21
IUPAC Nametert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c(C(CNC(=O)OC(C)(C)C)Cc4ccc(Cl)cc4)nnc3c2)n1
InChIInChI=1S/C28H29ClFN9O2/c1-28(2,3)41-27(40)32-16-19(13-17-5-7-20(29)8-6-17)25-37-36-24-15-18(14-22(30)39(24)25)21-9-11-31-26(34-21)35-23-10-12-33-38(23)4/h5-12,14-15,19H,13,16H2,1-4H3,(H,32,40)(H,31,34,35)
InChIKeyDTYQVZAEXMEIBI-UHFFFAOYSA-N
XLogP5.31
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.05
LogP ≤ 55.31
H-Bond Donors ≤ 52
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-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate (CID 118143214) is tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate is Cn1nccc1Nc1nccc(-c2cc(F)n3c(C(CNC(=O)OC(C)(C)C)Cc4ccc(Cl)cc4)nnc3c2)n1.
What is the InChIKey of tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
The InChIKey is DTYQVZAEXMEIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN9O2/c1-28(2,3)41-27(40)32-16-19(13-17-5-7-20(29)8-6-17)25-37-36-24-15-18(14-22(30)39(24)25)21-9-11-31-26(34-21)35-23-10-12-33-38(23)4/h5-12,14-15,19H,13,16H2,1-4H3,(H,32,40)(H,31,34,35).
What are the key properties of tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate has a molecular weight of 578.05 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate is sourced from PubChem (CID 118143214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).