[(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum

C20H35Cl2N3O3Ta — CID 171106986

IUPAC[(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum
SMILESCC.CC.CC(C)(O)O.Cc1c(Cl)nc2c(ncn2C2CC[C@@H](CO)C2)c1Cl.[Ta]
InChIInChI=1S/C13H15Cl2N3O.C3H8O2.2C2H6.Ta/c1-7-10(14)11-13(17-12(7)15)18(6-16-11)9-3-2-8(4-9)5-19;1-3(2,4)5;2*1-2;/h6,8-9,19H,2-5H2,1H3;4-5H,1-2H3;2*1-2H3;/t8-,9?;;;;/m1..../s1
InChIKeyKLCYGFZISSJQQH-HMPSQKMJSA-N
MW617.37 g/mol
LogP5.14
Rot. Bonds2

About [(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum

[(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum (PubChem CID 171106986) has the molecular formula C20H35Cl2N3O3Ta and a molecular weight of 617.37 g/mol. Its IUPAC name is [(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum.

Molecular Properties

Compound Name[(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum
PubChem CID171106986
Molecular FormulaC20H35Cl2N3O3Ta
Molecular Weight617.37 g/mol
Exact Mass616.15
IUPAC Name[(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum
SMILESCC.CC.CC(C)(O)O.Cc1c(Cl)nc2c(ncn2C2CC[C@@H](CO)C2)c1Cl.[Ta]
InChIInChI=1S/C13H15Cl2N3O.C3H8O2.2C2H6.Ta/c1-7-10(14)11-13(17-12(7)15)18(6-16-11)9-3-2-8(4-9)5-19;1-3(2,4)5;2*1-2;/h6,8-9,19H,2-5H2,1H3;4-5H,1-2H3;2*1-2H3;/t8-,9?;;;;/m1..../s1
InChIKeyKLCYGFZISSJQQH-HMPSQKMJSA-N
XLogP5.14
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.37
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum?
The IUPAC name of [(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum (CID 171106986) is [(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum.
What is the SMILES notation for [(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum?
The canonical SMILES for [(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum is CC.CC.CC(C)(O)O.Cc1c(Cl)nc2c(ncn2C2CC[C@@H](CO)C2)c1Cl.[Ta].
What is the InChIKey of [(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum?
The InChIKey is KLCYGFZISSJQQH-HMPSQKMJSA-N. The full InChI is InChI=1S/C13H15Cl2N3O.C3H8O2.2C2H6.Ta/c1-7-10(14)11-13(17-12(7)15)18(6-16-11)9-3-2-8(4-9)5-19;1-3(2,4)5;2*1-2;/h6,8-9,19H,2-5H2,1H3;4-5H,1-2H3;2*1-2H3;/t8-,9?;;;;/m1..../s1.
What are the key properties of [(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum?
[(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum has a molecular weight of 617.37 g/mol, XLogP of 5.14, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum is sourced from PubChem (CID 171106986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).