2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide

C21H26N6O — CID 53069911

IUPAC2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESCc1c(C(=O)NCCC(C)N2CCCC2)cccc1-n1nnc2cccnc21
InChIInChI=1S/C21H26N6O/c1-15(26-13-3-4-14-26)10-12-23-21(28)17-7-5-9-19(16(17)2)27-20-18(24-25-27)8-6-11-22-20/h5-9,11,15H,3-4,10,12-14H2,1-2H3,(H,23,28)
InChIKeyKSRRXLKIVBUAIP-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.73
Rot. Bonds6

About 2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide

2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide (PubChem CID 53069911) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide.

Molecular Properties

Compound Name2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
PubChem CID53069911
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESCc1c(C(=O)NCCC(C)N2CCCC2)cccc1-n1nnc2cccnc21
InChIInChI=1S/C21H26N6O/c1-15(26-13-3-4-14-26)10-12-23-21(28)17-7-5-9-19(16(17)2)27-20-18(24-25-27)8-6-11-22-20/h5-9,11,15H,3-4,10,12-14H2,1-2H3,(H,23,28)
InChIKeyKSRRXLKIVBUAIP-UHFFFAOYSA-N
XLogP2.73
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The IUPAC name of 2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide (CID 53069911) is 2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide.
What is the SMILES notation for 2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The canonical SMILES for 2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide is Cc1c(C(=O)NCCC(C)N2CCCC2)cccc1-n1nnc2cccnc21.
What is the InChIKey of 2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The InChIKey is KSRRXLKIVBUAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-15(26-13-3-4-14-26)10-12-23-21(28)17-7-5-9-19(16(17)2)27-20-18(24-25-27)8-6-11-22-20/h5-9,11,15H,3-4,10,12-14H2,1-2H3,(H,23,28).
What are the key properties of 2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide?
2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide has a molecular weight of 378.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-pyrrolidin-1-ylbutyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide is sourced from PubChem (CID 53069911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).