1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride

C44H59Cl2F5N10O6 — CID 159913278

About 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride

1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride (PubChem CID 159913278) has the molecular formula C44H59Cl2F5N10O6 and a molecular weight of 989.92 g/mol. Its IUPAC name is 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride
• PubChem CID: 159913278
• Molecular Formula: C44H59Cl2F5N10O6
• Molecular Weight: 989.92 g/mol
• Exact Mass: 988.39
• IUPAC Name: 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride
• SMILES: C.C.C[C@H]1C[C@@H](n2cnc3c(F)cnc(F)c32)[C@@H]2OC(C)(C)O[C@@H]21.C[C@H]1C[C@@H](n2cnc3c(F)ncc(F)c32)[C@@H]2OC(C)(C)O[C@@H]21.C[C@H]1C[C@@H](n2cnc3c(N)ncc(F)c32)[C@H](O)[C@@H]1O.Cl.Cl
• InChI: InChI=1S/2C15H17F2N3O2.C12H15FN4O2.2CH4.2ClH/c1-7-4-9(13-12(7)21-15(2,3)22-13)20-6-19-10-11(20)8(16)5-18-14(10)17;1-7-4-9(13-12(7)21-15(2,3)22-13)20-6-19-10-8(16)5-18-14(17)11(10)20;1-5-2-7(11(19)10(5)18)17-4-16-8-9(17)6(13)3-15-12(8)14;;;;/h2*5-7,9,12-13H,4H2,1-3H3;3-5,7,10-11,18-19H,2H2,1H3,(H2,14,15);2*1H4;2*1H/t2*7-,9+,12+,13-;5-,7+,10+,11-;;;;/m000..../s1
• InChIKey: WAAOHOGTOXHQFQ-YHPQVDCVSA-N
• XLogP: 8.19
• TPSA: 195.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.92
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride?

The IUPAC name of 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride (CID 159913278) is 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride.

What is the SMILES notation for 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride?

The canonical SMILES for 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride is C.C.C[C@H]1C[C@@H](n2cnc3c(F)cnc(F)c32)[C@@H]2OC(C)(C)O[C@@H]21.C[C@H]1C[C@@H](n2cnc3c(F)ncc(F)c32)[C@@H]2OC(C)(C)O[C@@H]21.C[C@H]1C[C@@H](n2cnc3c(N)ncc(F)c32)[C@H](O)[C@@H]1O.Cl.Cl.

What is the InChIKey of 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride?

The InChIKey is WAAOHOGTOXHQFQ-YHPQVDCVSA-N. The full InChI is InChI=1S/2C15H17F2N3O2.C12H15FN4O2.2CH4.2ClH/c1-7-4-9(13-12(7)21-15(2,3)22-13)20-6-19-10-11(20)8(16)5-18-14(10)17;1-7-4-9(13-12(7)21-15(2,3)22-13)20-6-19-10-8(16)5-18-14(17)11(10)20;1-5-2-7(11(19)10(5)18)17-4-16-8-9(17)6(13)3-15-12(8)14;;;;/h2*5-7,9,12-13H,4H2,1-3H3;3-5,7,10-11,18-19H,2H2,1H3,(H2,14,15);2*1H4;2*1H/t2*7-,9+,12+,13-;5-,7+,10+,11-;;;;/m000..../s1.

What are the key properties of 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride?

1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride has a molecular weight of 989.92 g/mol, XLogP of 8.19, 3 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;3-[(3aS,4R,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine;(1R,2S,3R,5S)-3-(4-amino-7-fluoroimidazo[4,5-c]pyridin-1-yl)-5-methylcyclopentane-1,2-diol;methane;dihydrochloride is sourced from PubChem (CID 159913278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).