3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine

C28H38N6O5S2 — CID 138686906

IUPAC3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(C4CCC(N(CCS(C)(=O)=O)CCS(C)(=O)=O)C4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C28H38N6O5S2/c1-18(2)25-26(20-15-24(39-3)28-29-17-30-34(28)16-20)32-23-9-8-22(31-27(23)25)19-6-7-21(14-19)33(10-12-40(4,35)36)11-13-41(5,37)38/h8-9,15-19,21,32H,6-7,10-14H2,1-5H3
InChIKeyWUTJZMBNUXTKEO-UHFFFAOYSA-N
MW602.78 g/mol
LogP3.43
Rot. Bonds11

About 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine

3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine (PubChem CID 138686906) has the molecular formula C28H38N6O5S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine.

Molecular Properties

Compound Name3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine
PubChem CID138686906
Molecular FormulaC28H38N6O5S2
Molecular Weight602.78 g/mol
Exact Mass602.23
IUPAC Name3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(C4CCC(N(CCS(C)(=O)=O)CCS(C)(=O)=O)C4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C28H38N6O5S2/c1-18(2)25-26(20-15-24(39-3)28-29-17-30-34(28)16-20)32-23-9-8-22(31-27(23)25)19-6-7-21(14-19)33(10-12-40(4,35)36)11-13-41(5,37)38/h8-9,15-19,21,32H,6-7,10-14H2,1-5H3
InChIKeyWUTJZMBNUXTKEO-UHFFFAOYSA-N
XLogP3.43
TPSA139.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.78
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine?
The IUPAC name of 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine (CID 138686906) is 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine.
What is the SMILES notation for 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine?
The canonical SMILES for 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine is COc1cc(-c2[nH]c3ccc(C4CCC(N(CCS(C)(=O)=O)CCS(C)(=O)=O)C4)nc3c2C(C)C)cn2ncnc12.
What is the InChIKey of 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine?
The InChIKey is WUTJZMBNUXTKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O5S2/c1-18(2)25-26(20-15-24(39-3)28-29-17-30-34(28)16-20)32-23-9-8-22(31-27(23)25)19-6-7-21(14-19)33(10-12-40(4,35)36)11-13-41(5,37)38/h8-9,15-19,21,32H,6-7,10-14H2,1-5H3.
What are the key properties of 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine?
3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine has a molecular weight of 602.78 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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,N-bis(2-methylsulfonylethyl)cyclopentan-1-amine is sourced from PubChem (CID 138686906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).