[2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate

C17H18Cl2F3N5O2 — CID 170309185

IUPAC[2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate
SMILESCC(C)(C)C1C(OC(N)=O)CC(F)(F)CN1c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C17H18Cl2F3N5O2/c1-16(2,3)11-8(29-15(23)28)4-17(21,22)6-27(11)13-7-5-24-12(18)9(20)10(7)25-14(19)26-13/h5,8,11H,4,6H2,1-3H3,(H2,23,28)
InChIKeyLZOSZUXZHITEIO-UHFFFAOYSA-N
MW452.26 g/mol
LogP4.19
Rot. Bonds2

About [2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate

[2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate (PubChem CID 170309185) has the molecular formula C17H18Cl2F3N5O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is [2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate.

Molecular Properties

Compound Name[2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate
PubChem CID170309185
Molecular FormulaC17H18Cl2F3N5O2
Molecular Weight452.26 g/mol
Exact Mass451.08
IUPAC Name[2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate
SMILESCC(C)(C)C1C(OC(N)=O)CC(F)(F)CN1c1nc(Cl)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C17H18Cl2F3N5O2/c1-16(2,3)11-8(29-15(23)28)4-17(21,22)6-27(11)13-7-5-24-12(18)9(20)10(7)25-14(19)26-13/h5,8,11H,4,6H2,1-3H3,(H2,23,28)
InChIKeyLZOSZUXZHITEIO-UHFFFAOYSA-N
XLogP4.19
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate
CID 175526535
tert-butyl N-[1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]carbamate
CID 167294101
1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine
CID 174143355
[(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate
CID 175993745
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733
2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane
CID 170320347
2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 169228117
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171812042

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate?
The IUPAC name of [2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate (CID 170309185) is [2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate.
What is the SMILES notation for [2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate?
The canonical SMILES for [2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate is CC(C)(C)C1C(OC(N)=O)CC(F)(F)CN1c1nc(Cl)nc2c(F)c(Cl)ncc12.
What is the InChIKey of [2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate?
The InChIKey is LZOSZUXZHITEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F3N5O2/c1-16(2,3)11-8(29-15(23)28)4-17(21,22)6-27(11)13-7-5-24-12(18)9(20)10(7)25-14(19)26-13/h5,8,11H,4,6H2,1-3H3,(H2,23,28).
What are the key properties of [2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate?
[2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate has a molecular weight of 452.26 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl] carbamate is sourced from PubChem (CID 170309185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).