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

C17H18ClF3N4O2 — CID 162735395

IUPAC5-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
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(NCC(F)F)c(F)c(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C17H18ClF3N4O2/c1-17(2)26-13-7-3-6(7)12(14(13)27-17)25-5-23-11-10(22-4-8(19)20)9(21)15(18)24-16(11)25/h5-8,12-14H,3-4H2,1-2H3,(H,22,24)/t6-,7+,12+,13+,14-/m0/s1
InChIKeyNPXVYEYIILVNSG-VCQCEBPSSA-N
MW402.80 g/mol
LogP3.61
Rot. Bonds4

About 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

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 (PubChem CID 162735395) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID162735395
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC Name5-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
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(NCC(F)F)c(F)c(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C17H18ClF3N4O2/c1-17(2)26-13-7-3-6(7)12(14(13)27-17)25-5-23-11-10(22-4-8(19)20)9(21)15(18)24-16(11)25/h5-8,12-14H,3-4H2,1-2H3,(H,22,24)/t6-,7+,12+,13+,14-/m0/s1
InChIKeyNPXVYEYIILVNSG-VCQCEBPSSA-N
XLogP3.61
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine
CID 44596478
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
2-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-(2-fluoroethyl)purin-6-amine
CID 162735379
2-chloro-N-[(1S)-1-cyclopropylpropyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 70676777
2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 70676943
5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine
CID 162735353
N-[(2,5-difluorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-5-methylimidazo[4,5-b]pyridin-7-amine
CID 162735467
5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine
CID 162735342
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde
CID 140665600
9-[(3aS,4R,6R,6aR)-6-(difluoromethoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 87827174
(3aR,4R,6S,6aS)-4-[6-(2,2-difluoroethylamino)-2-prop-1-ynylpurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155374705

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(NCC(F)F)c(F)c(Cl)nc43)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is NPXVYEYIILVNSG-VCQCEBPSSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c1-17(2)26-13-7-3-6(7)12(14(13)27-17)25-5-23-11-10(22-4-8(19)20)9(21)15(18)24-16(11)25/h5-8,12-14H,3-4H2,1-2H3,(H,22,24)/t6-,7+,12+,13+,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.80 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162735395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).