4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol

C25H30N6O3 — CID 138686926

IUPAC4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol
SMILESCc1c(-c2[nH]c3ccc(C4CCC(O)(C[N+](=O)[O-])CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C25H30N6O3/c1-14(2)21-22(18-11-30-24(26-13-27-30)16(4)15(18)3)29-20-6-5-19(28-23(20)21)17-7-9-25(32,10-8-17)12-31(33)34/h5-6,11,13-14,17,29,32H,7-10,12H2,1-4H3
InChIKeyNRXXHVXAEQORNV-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.68
Rot. Bonds5

About 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol

4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol (PubChem CID 138686926) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol
PubChem CID138686926
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol
SMILESCc1c(-c2[nH]c3ccc(C4CCC(O)(C[N+](=O)[O-])CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C25H30N6O3/c1-14(2)21-22(18-11-30-24(26-13-27-30)16(4)15(18)3)29-20-6-5-19(28-23(20)21)17-7-9-25(32,10-8-17)12-31(33)34/h5-6,11,13-14,17,29,32H,7-10,12H2,1-4H3
InChIKeyNRXXHVXAEQORNV-UHFFFAOYSA-N
XLogP4.68
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N-methylacetamide
CID 138686257
2-(dimethylamino)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-1-yl]ethanone
CID 138686986
1-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 148671431
7,8-dimethyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 138686650
3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile
CID 138686610
[3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]urea
CID 166008783
1-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]-N,N-dimethylcyclopentane-1-carboxamide
CID 138687032
3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide
CID 155753197
6-[5-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
CID 138686873
N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine
CID 155226031
3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide
CID 138725351
3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclobutan-1-amine
CID 138686377

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol?
The IUPAC name of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol (CID 138686926) is 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol?
The canonical SMILES for 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol is Cc1c(-c2[nH]c3ccc(C4CCC(O)(C[N+](=O)[O-])CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol?
The InChIKey is NRXXHVXAEQORNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-14(2)21-22(18-11-30-24(26-13-27-30)16(4)15(18)3)29-20-6-5-19(28-23(20)21)17-7-9-25(32,10-8-17)12-31(33)34/h5-6,11,13-14,17,29,32H,7-10,12H2,1-4H3.
What are the key properties of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol?
4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol has a molecular weight of 462.55 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol is sourced from PubChem (CID 138686926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).