tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate

C26H23ClFN3O3 — CID 171717264

IUPACtert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate
SMILESCc1cc(C#Cc2ccccc2F)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C26H23ClFN3O3/c1-16-13-17(9-10-18-7-5-6-8-22(18)28)15-29-23(16)31-24(32)20-14-19(11-12-21(20)27)30-25(33)34-26(2,3)4/h5-8,11-15H,1-4H3,(H,30,33)(H,29,31,32)
InChIKeyCFHCFHQJLRNQRC-UHFFFAOYSA-N
MW479.94 g/mol
LogP6.18
Rot. Bonds3

About tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate (PubChem CID 171717264) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate
PubChem CID171717264
Molecular FormulaC26H23ClFN3O3
Molecular Weight479.94 g/mol
Exact Mass479.14
IUPAC Nametert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate
SMILESCc1cc(C#Cc2ccccc2F)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C26H23ClFN3O3/c1-16-13-17(9-10-18-7-5-6-8-22(18)28)15-29-23(16)31-24(32)20-14-19(11-12-21(20)27)30-25(33)34-26(2,3)4/h5-8,11-15H,1-4H3,(H,30,33)(H,29,31,32)
InChIKeyCFHCFHQJLRNQRC-UHFFFAOYSA-N
XLogP6.18
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-chloro-6-[[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate
CID 171717213
tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate
CID 156730448
2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 171717265
tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate
CID 166779946
N-(5-amino-3-methyl-2-pyridinyl)-2,5-dichlorobenzamide
CID 112555309
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate
CID 163280685
tert-butyl N-[6-[(2-chlorophenyl)methylamino]-3-pyridinyl]carbamate
CID 113012243
tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 162139472
tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate
CID 176549218
tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
CID 46831746
2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid
CID 53224663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate (CID 171717264) is tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate is Cc1cc(C#Cc2ccccc2F)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl.
What is the InChIKey of tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate?
The InChIKey is CFHCFHQJLRNQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c1-16-13-17(9-10-18-7-5-6-8-22(18)28)15-29-23(16)31-24(32)20-14-19(11-12-21(20)27)30-25(33)34-26(2,3)4/h5-8,11-15H,1-4H3,(H,30,33)(H,29,31,32).
What are the key properties of tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate has a molecular weight of 479.94 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-[[5-[2-(2-fluorophenyl)ethynyl]-3-methyl-2-pyridinyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 171717264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).