tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine

C23H24Cl2F4N6O4 — CID 157079232

IUPACtert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1c(Cl)cnc(F)c1F.Fc1ncc(Cl)c(-n2cccn2)c1F
InChIInChI=1S/C15H20ClF2N3O4.C8H4ClF2N3/c1-14(2,3)24-12(22)20-21(13(23)25-15(4,5)6)10-8(16)7-19-11(18)9(10)17;9-5-4-12-8(11)6(10)7(5)14-3-1-2-13-14/h7H,1-6H3,(H,20,22);1-4H
InChIKeyADIINXMPLCCBIT-UHFFFAOYSA-N
MW595.38 g/mol
LogP6.39
Rot. Bonds2

About tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine

tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine (PubChem CID 157079232) has the molecular formula C23H24Cl2F4N6O4 and a molecular weight of 595.38 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine
PubChem CID157079232
Molecular FormulaC23H24Cl2F4N6O4
Molecular Weight595.38 g/mol
Exact Mass594.12
IUPAC Nametert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1c(Cl)cnc(F)c1F.Fc1ncc(Cl)c(-n2cccn2)c1F
InChIInChI=1S/C15H20ClF2N3O4.C8H4ClF2N3/c1-14(2,3)24-12(22)20-21(13(23)25-15(4,5)6)10-8(16)7-19-11(18)9(10)17;9-5-4-12-8(11)6(10)7(5)14-3-1-2-13-14/h7H,1-6H3,(H,20,22);1-4H
InChIKeyADIINXMPLCCBIT-UHFFFAOYSA-N
XLogP6.39
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.38
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate
CID 11426954
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-quinoxalin-6-ylcarbamate
CID 155304905
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]carbamate
CID 134193569
tert-butyl N-[(2-pyrazol-1-ylphenyl)methyl]carbamate
CID 63789237
tert-butyl N-tert-butyl-N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 107445970
tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 87688867
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
CID 102126436
tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate
CID 135346539
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate
CID 139405648
tert-butyl N-(5-chloro-3-fluoro-2-morpholin-4-yl-4-pyridinyl)carbamate
CID 139405218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine?
The IUPAC name of tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine (CID 157079232) is tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine.
What is the SMILES notation for tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine?
The canonical SMILES for tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1c(Cl)cnc(F)c1F.Fc1ncc(Cl)c(-n2cccn2)c1F.
What is the InChIKey of tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine?
The InChIKey is ADIINXMPLCCBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2N3O4.C8H4ClF2N3/c1-14(2,3)24-12(22)20-21(13(23)25-15(4,5)6)10-8(16)7-19-11(18)9(10)17;9-5-4-12-8(11)6(10)7(5)14-3-1-2-13-14/h7H,1-6H3,(H,20,22);1-4H.
What are the key properties of tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine?
tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine has a molecular weight of 595.38 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine is sourced from PubChem (CID 157079232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).