iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H19BrClFIN5O2S — CID 170373239

IUPACiodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OI
InChIInChI=1S/C19H19BrClFIN5O2S/c1-4-31-18-24-13-11(15(20)25-16(21)12(13)22)17(26-18)27-7-9-5-6-10(14(27)8(2)3)28(9)19(29)30-23/h9-10,14H,2,4-7H2,1,3H3/t9-,10+,14+/m1/s1
InChIKeyPQWGGRBLVLAHLJ-BFVZDQMLSA-N
MW642.72 g/mol
LogP5.78
Rot. Bonds4

About iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170373239) has the molecular formula C19H19BrClFIN5O2S and a molecular weight of 642.72 g/mol. Its IUPAC name is iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameiodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170373239
Molecular FormulaC19H19BrClFIN5O2S
Molecular Weight642.72 g/mol
Exact Mass640.92
IUPAC Nameiodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OI
InChIInChI=1S/C19H19BrClFIN5O2S/c1-4-31-18-24-13-11(15(20)25-16(21)12(13)22)17(26-18)27-7-9-5-6-10(14(27)8(2)3)28(9)19(29)30-23/h9-10,14H,2,4-7H2,1,3H3/t9-,10+,14+/m1/s1
InChIKeyPQWGGRBLVLAHLJ-BFVZDQMLSA-N
XLogP5.78
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170373239) is iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C(C)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OI.
What is the InChIKey of iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PQWGGRBLVLAHLJ-BFVZDQMLSA-N. The full InChI is InChI=1S/C19H19BrClFIN5O2S/c1-4-31-18-24-13-11(15(20)25-16(21)12(13)22)17(26-18)27-7-9-5-6-10(14(27)8(2)3)28(9)19(29)30-23/h9-10,14H,2,4-7H2,1,3H3/t9-,10+,14+/m1/s1.
What are the key properties of iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 642.72 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170373239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).