1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide

C26H29N5O — CID 69193001

IUPAC1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1ccc(Nc2ccc3c(C(=O)NC(C)c4cccnc4)cn(C(C)(C)C)c3n2)cc1
InChIInChI=1S/C26H29N5O/c1-17-8-10-20(11-9-17)29-23-13-12-21-22(16-31(24(21)30-23)26(3,4)5)25(32)28-18(2)19-7-6-14-27-15-19/h6-16,18H,1-5H3,(H,28,32)(H,29,30)
InChIKeyKPAARCWBXGOJLY-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.73
Rot. Bonds5

About 1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide

1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 69193001) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID69193001
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1ccc(Nc2ccc3c(C(=O)NC(C)c4cccnc4)cn(C(C)(C)C)c3n2)cc1
InChIInChI=1S/C26H29N5O/c1-17-8-10-20(11-9-17)29-23-13-12-21-22(16-31(24(21)30-23)26(3,4)5)25(32)28-18(2)19-7-6-14-27-15-19/h6-16,18H,1-5H3,(H,28,32)(H,29,30)
InChIKeyKPAARCWBXGOJLY-UHFFFAOYSA-N
XLogP5.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 69026441
1-(4-methylphenyl)-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 41430623
2-fluoro-4-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 79778156
2-hydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 43419974
2-methyl-5-[(4-methylphenyl)sulfamoyl]-N-(1-pyridin-3-ylethyl)benzamide
CID 24625202
3-hydroxy-N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 81443089
1,6-dimethyl-2-oxo-N-[(1R)-1-pyridin-3-ylethyl]pyridine-3-carboxamide
CID 125437332
2,2-dimethyl-N-(1-pyridin-3-ylethyl)propanamide
CID 60717480
2-(4-methylphenyl)-N-(1-pyridin-3-ylethyl)acetamide
CID 18163057
2,2-dimethyl-N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]propanamide
CID 92500199
5-amino-1-methyl-N-(1-pyridin-3-ylethyl)pyrazole-4-carboxamide
CID 115330422
N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 4126174

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 69193001) is 1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is Cc1ccc(Nc2ccc3c(C(=O)NC(C)c4cccnc4)cn(C(C)(C)C)c3n2)cc1.
What is the InChIKey of 1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is KPAARCWBXGOJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-17-8-10-20(11-9-17)29-23-13-12-21-22(16-31(24(21)30-23)26(3,4)5)25(32)28-18(2)19-7-6-14-27-15-19/h6-16,18H,1-5H3,(H,28,32)(H,29,30).
What are the key properties of 1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 69193001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).