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-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine

C27H36N6O3S — CID 138686397

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-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(C4CCC(N(C)CCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C27H36N6O3S/c1-17(2)24-25(19-14-23(36-4)27-28-16-29-33(27)15-19)31-22-11-10-21(30-26(22)24)18-6-8-20(9-7-18)32(3)12-13-37(5,34)35/h10-11,14-18,20,31H,6-9,12-13H2,1-5H3
InChIKeyCFLFZJSNMSPKJR-UHFFFAOYSA-N
MW524.69 g/mol
LogP4.41
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-methyl-N-(2-methylsulfonylethyl)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-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine (PubChem CID 138686397) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 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-methyl-N-(2-methylsulfonylethyl)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-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine
PubChem CID138686397
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
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-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(C4CCC(N(C)CCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C27H36N6O3S/c1-17(2)24-25(19-14-23(36-4)27-28-16-29-33(27)15-19)31-22-11-10-21(30-26(22)24)18-6-8-20(9-7-18)32(3)12-13-37(5,34)35/h10-11,14-18,20,31H,6-9,12-13H2,1-5H3
InChIKeyCFLFZJSNMSPKJR-UHFFFAOYSA-N
XLogP4.41
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
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-methyl-N-(2-methylsulfonylethyl)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-methyl-N-(2-methylsulfonylethyl)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-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine (CID 138686397) 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-methyl-N-(2-methylsulfonylethyl)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-methyl-N-(2-methylsulfonylethyl)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-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine is COc1cc(-c2[nH]c3ccc(C4CCC(N(C)CCS(C)(=O)=O)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-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine?
The InChIKey is CFLFZJSNMSPKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-17(2)24-25(19-14-23(36-4)27-28-16-29-33(27)15-19)31-22-11-10-21(30-26(22)24)18-6-8-20(9-7-18)32(3)12-13-37(5,34)35/h10-11,14-18,20,31H,6-9,12-13H2,1-5H3.
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-methyl-N-(2-methylsulfonylethyl)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-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine has a molecular weight of 524.69 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 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-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine is sourced from PubChem (CID 138686397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).