2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine

C14H11Cl2F3N4 — CID 169228117

IUPAC2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3C[C@H]4CC[C@@H](C3)C4(F)F)nc(Cl)nc12
InChIInChI=1S/C14H11Cl2F3N4/c15-11-9(17)10-8(3-20-11)12(22-13(16)21-10)23-4-6-1-2-7(5-23)14(6,18)19/h3,6-7H,1-2,4-5H2/t6-,7+
InChIKeyIYBOJZDVNMTNED-KNVOCYPGSA-N
MW363.17 g/mol
LogP3.95
Rot. Bonds1

About 2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine

2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 169228117) has the molecular formula C14H11Cl2F3N4 and a molecular weight of 363.17 g/mol. Its IUPAC name is 2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID169228117
Molecular FormulaC14H11Cl2F3N4
Molecular Weight363.17 g/mol
Exact Mass362.03
IUPAC Name2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3C[C@H]4CC[C@@H](C3)C4(F)F)nc(Cl)nc12
InChIInChI=1S/C14H11Cl2F3N4/c15-11-9(17)10-8(3-20-11)12(22-13(16)21-10)23-4-6-1-2-7(5-23)14(6,18)19/h3,6-7H,1-2,4-5H2/t6-,7+
InChIKeyIYBOJZDVNMTNED-KNVOCYPGSA-N
XLogP3.95
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 171783328
2,7-dichloro-4-[3,5-dimethyl-4-(2-methyl-2-bicyclo[1.1.0]butanyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 156645727
4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
CID 175943159
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
1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-N-(2,2-dimethylpropyl)-5,5-difluoropiperidin-3-amine
CID 174143355
2,7-dichloro-8-fluoro-4-(3-prop-2-enylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 170957455
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
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 164922384
2,7-dichloro-4-[1-(ethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 168908140
tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 171108310

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 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) is 2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine is Fc1c(Cl)ncc2c(N3C[C@H]4CC[C@@H](C3)C4(F)F)nc(Cl)nc12.
What is the InChIKey of 2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is IYBOJZDVNMTNED-KNVOCYPGSA-N. The full InChI is InChI=1S/C14H11Cl2F3N4/c15-11-9(17)10-8(3-20-11)12(22-13(16)21-10)23-4-6-1-2-7(5-23)14(6,18)19/h3,6-7H,1-2,4-5H2/t6-,7+.
What are the key properties of 2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine?
2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 363.17 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169228117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).