tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate

C29H32ClF2N9O3 — CID 118142878

IUPACtert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate
SMILESCN(CC(Cc1ccc(Cl)c(F)c1)C(=O)NNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc(F)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H32ClF2N9O3/c1-29(2,3)44-28(43)40(4)16-19(12-17-6-7-20(30)21(31)13-17)26(42)39-38-24-15-18(14-23(32)36-24)22-8-10-33-27(35-22)37-25-9-11-34-41(25)5/h6-11,13-15,19H,12,16H2,1-5H3,(H,36,38)(H,39,42)(H,33,35,37)
InChIKeyYORASKDAGFZASX-UHFFFAOYSA-N
MW628.08 g/mol
LogP5.12
Rot. Bonds10

About tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate

tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate (PubChem CID 118142878) has the molecular formula C29H32ClF2N9O3 and a molecular weight of 628.08 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate
PubChem CID118142878
Molecular FormulaC29H32ClF2N9O3
Molecular Weight628.08 g/mol
Exact Mass627.23
IUPAC Nametert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate
SMILESCN(CC(Cc1ccc(Cl)c(F)c1)C(=O)NNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc(F)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H32ClF2N9O3/c1-29(2,3)44-28(43)40(4)16-19(12-17-6-7-20(30)21(31)13-17)26(42)39-38-24-15-18(14-23(32)36-24)22-8-10-33-27(35-22)37-25-9-11-34-41(25)5/h6-11,13-15,19H,12,16H2,1-5H3,(H,36,38)(H,39,42)(H,33,35,37)
InChIKeyYORASKDAGFZASX-UHFFFAOYSA-N
XLogP5.12
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate (CID 118142878) is tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate is CN(CC(Cc1ccc(Cl)c(F)c1)C(=O)NNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc(F)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate?
The InChIKey is YORASKDAGFZASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N9O3/c1-29(2,3)44-28(43)40(4)16-19(12-17-6-7-20(30)21(31)13-17)26(42)39-38-24-15-18(14-23(32)36-24)22-8-10-33-27(35-22)37-25-9-11-34-41(25)5/h6-11,13-15,19H,12,16H2,1-5H3,(H,36,38)(H,39,42)(H,33,35,37).
What are the key properties of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate?
tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate has a molecular weight of 628.08 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate is sourced from PubChem (CID 118142878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).