tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C27H35ClF2N6O3 — CID 164521758

IUPACtert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3C(CF)CC4)nc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C27H35ClF2N6O3/c1-26(2,3)39-25(37)36-17-5-6-18(36)14-34(13-17)23-19-12-31-22(28)20(30)21(19)32-24(33-23)38-15-27-8-4-10-35(27)16(11-29)7-9-27/h12,16-18H,4-11,13-15H2,1-3H3/t16?,17-,18+,27?
InChIKeyIBFRDSRMMSWTQA-DUGXXBLHSA-N
MW565.07 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164521758) has the molecular formula C27H35ClF2N6O3 and a molecular weight of 565.07 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164521758
Molecular FormulaC27H35ClF2N6O3
Molecular Weight565.07 g/mol
Exact Mass564.24
IUPAC Nametert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3C(CF)CC4)nc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C27H35ClF2N6O3/c1-26(2,3)39-25(37)36-17-5-6-18(36)14-34(13-17)23-19-12-31-22(28)20(30)21(19)32-24(33-23)38-15-27-8-4-10-35(27)16(11-29)7-9-27/h12,16-18H,4-11,13-15H2,1-3H3/t16?,17-,18+,27?
InChIKeyIBFRDSRMMSWTQA-DUGXXBLHSA-N
XLogP4.75
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645519
tert-butyl 3-[2-[[(3S,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176906298
tert-butyl 3-[7-chloro-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172804211
tert-butyl (2S,6R)-4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 176863249
tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175837359
tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 170046061
tert-butyl 3-[2-[[(8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174092071
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175943150
tert-butyl (1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521710
tert-butyl (1R,5S)-3-[7-(2-amino-3-fluorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521853
tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645553
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164521758) is tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3C(CF)CC4)nc3c(F)c(Cl)ncc13)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IBFRDSRMMSWTQA-DUGXXBLHSA-N. The full InChI is InChI=1S/C27H35ClF2N6O3/c1-26(2,3)39-25(37)36-17-5-6-18(36)14-34(13-17)23-19-12-31-22(28)20(30)21(19)32-24(33-23)38-15-27-8-4-10-35(27)16(11-29)7-9-27/h12,16-18H,4-11,13-15H2,1-3H3/t16?,17-,18+,27?.
What are the key properties of tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 565.07 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164521758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).