tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H26BrClF3N5O3S — CID 169315247

IUPACtert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@H](O)C(F)F)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C22H26BrClF3N5O3S/c1-5-36-20-28-13-11(16(23)29-17(24)12(13)25)19(30-20)31-8-9-6-7-10(14(31)15(33)18(26)27)32(9)21(34)35-22(2,3)4/h9-10,14-15,18,33H,5-8H2,1-4H3/t9-,10+,14+,15+/m1/s1
InChIKeyDQAMHLFLSJRUIH-QPNXVFALSA-N
MW612.90 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315247) has the molecular formula C22H26BrClF3N5O3S and a molecular weight of 612.90 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169315247
Molecular FormulaC22H26BrClF3N5O3S
Molecular Weight612.90 g/mol
Exact Mass611.06
IUPAC Nametert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@H](O)C(F)F)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C22H26BrClF3N5O3S/c1-5-36-20-28-13-11(16(23)29-17(24)12(13)25)19(30-20)31-8-9-6-7-10(14(31)15(33)18(26)27)32(9)21(34)35-22(2,3)4/h9-10,14-15,18,33H,5-8H2,1-4H3/t9-,10+,14+,15+/m1/s1
InChIKeyDQAMHLFLSJRUIH-QPNXVFALSA-N
XLogP5.27
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.90
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-2-[(E)-but-2-en-2-yl]-3-(7-chloro-2-ethylsulfanyl-8-fluoro-5-methylbromanuidylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169254893
CID 169255074
CID 169255074
tert-butyl (2S)-4-(7-chloro-2-ethylsulfanyl-8-fluoro-5-methylbromanuidylpyrido[4,3-d]pyrimidin-4-yl)-3-prop-1-en-2-yl-2-prop-2-ynylpiperazine-1-carboxylate
CID 169255274
Tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate
CID 169255368
tert-butyl (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169314936
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(Z)-but-2-enyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169314953
tert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169314960
tert-butyl (1S,2S,5R)-3-[5-bromo-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]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169314966
tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169314996
tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169314997
tert-butyl (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-10,14-difluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169315011
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315076

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315247) is tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@H](O)C(F)F)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1.
What is the InChIKey of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DQAMHLFLSJRUIH-QPNXVFALSA-N. The full InChI is InChI=1S/C22H26BrClF3N5O3S/c1-5-36-20-28-13-11(16(23)29-17(24)12(13)25)19(30-20)31-8-9-6-7-10(14(31)15(33)18(26)27)32(9)21(34)35-22(2,3)4/h9-10,14-15,18,33H,5-8H2,1-4H3/t9-,10+,14+,15+/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 612.90 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).