(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol

C14H14ClF3N4O2 — CID 162735315

IUPAC(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC(F)F)c(F)c(Cl)nc21
InChIInChI=1S/C14H14ClF3N4O2/c15-13-7(18)8(19-2-6(16)17)9-14(21-13)22(3-20-9)10-4-1-5(4)11(23)12(10)24/h3-6,10-12,23-24H,1-2H2,(H,19,21)/t4-,5+,10+,11+,12-/m0/s1
InChIKeyCCSOMLJZCMTGLA-CYOLSEHMSA-N
MW362.74 g/mol
LogP1.81
Rot. Bonds4

About (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 162735315) has the molecular formula C14H14ClF3N4O2 and a molecular weight of 362.74 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID162735315
Molecular FormulaC14H14ClF3N4O2
Molecular Weight362.74 g/mol
Exact Mass362.08
IUPAC Name(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC(F)F)c(F)c(Cl)nc21
InChIInChI=1S/C14H14ClF3N4O2/c15-13-7(18)8(19-2-6(16)17)9-14(21-13)22(3-20-9)10-4-1-5(4)11(23)12(10)24/h3-6,10-12,23-24H,1-2H2,(H,19,21)/t4-,5+,10+,11+,12-/m0/s1
InChIKeyCCSOMLJZCMTGLA-CYOLSEHMSA-N
XLogP1.81
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol with MolForge

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Related Compounds

5-chloro-N-(2,2-difluoroethyl)-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-6-fluoroimidazo[4,5-b]pyridin-7-amine
CID 162735395
(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70676458
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 88959674
(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 46844310
4-(7-aminoimidazo[4,5-b]pyridin-3-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 162735464
(1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70691614
(1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70677099
(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 44632794
N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide
CID 166570772
(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70684947
5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile
CID 162735373
(1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 155555123

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 162735315) is (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol is O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC(F)F)c(F)c(Cl)nc21.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is CCSOMLJZCMTGLA-CYOLSEHMSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2/c15-13-7(18)8(19-2-6(16)17)9-14(21-13)22(3-20-9)10-4-1-5(4)11(23)12(10)24/h3-6,10-12,23-24H,1-2H2,(H,19,21)/t4-,5+,10+,11+,12-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 362.74 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 162735315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).