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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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).