4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine

C28H36N6O3S — CID 138686655

IUPAC4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(C4CCC(NCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C28H36N6O3S/c1-17(2)24-25(19-13-23(37-3)27-30-16-31-34(27)14-19)33-22-10-9-21(32-26(22)24)18-5-7-20(8-6-18)29-15-28(11-12-28)38(4,35)36/h9-10,13-14,16-18,20,29,33H,5-8,11-12,15H2,1-4H3
InChIKeyXAXPSKZLPRLRJB-UHFFFAOYSA-N
MW536.70 g/mol
LogP4.60
Rot. Bonds8

About 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine

4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine (PubChem CID 138686655) has the molecular formula C28H36N6O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine
PubChem CID138686655
Molecular FormulaC28H36N6O3S
Molecular Weight536.70 g/mol
Exact Mass536.26
IUPAC Name4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(C4CCC(NCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C28H36N6O3S/c1-17(2)24-25(19-13-23(37-3)27-30-16-31-34(27)14-19)33-22-10-9-21(32-26(22)24)18-5-7-20(8-6-18)29-15-28(11-12-28)38(4,35)36/h9-10,13-14,16-18,20,29,33H,5-8,11-12,15H2,1-4H3
InChIKeyXAXPSKZLPRLRJB-UHFFFAOYSA-N
XLogP4.60
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine?
The IUPAC name of 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine (CID 138686655) is 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine is COc1cc(-c2[nH]c3ccc(C4CCC(NCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12.
What is the InChIKey of 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine?
The InChIKey is XAXPSKZLPRLRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3S/c1-17(2)24-25(19-13-23(37-3)27-30-16-31-34(27)14-19)33-22-10-9-21(32-26(22)24)18-5-7-20(8-6-18)29-15-28(11-12-28)38(4,35)36/h9-10,13-14,16-18,20,29,33H,5-8,11-12,15H2,1-4H3.
What are the key properties of 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine?
4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine has a molecular weight of 536.70 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 138686655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).