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

C27H29N5O2 — CID 69026441

IUPAC1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc3c(C(=O)NC(C)c4cccnc4)cn(C(C)(C)C)c3n2)cc1
InChIInChI=1S/C27H29N5O2/c1-17-8-10-19(11-9-17)25(33)31-23-13-12-21-22(16-32(24(21)30-23)27(3,4)5)26(34)29-18(2)20-7-6-14-28-15-20/h6-16,18H,1-5H3,(H,29,34)(H,30,31,33)
InChIKeyVLKHPAZBXSGOKE-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.24
Rot. Bonds5

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

1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 69026441) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID69026441
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc3c(C(=O)NC(C)c4cccnc4)cn(C(C)(C)C)c3n2)cc1
InChIInChI=1S/C27H29N5O2/c1-17-8-10-19(11-9-17)25(33)31-23-13-12-21-22(16-32(24(21)30-23)27(3,4)5)26(34)29-18(2)20-7-6-14-28-15-20/h6-16,18H,1-5H3,(H,29,34)(H,30,31,33)
InChIKeyVLKHPAZBXSGOKE-UHFFFAOYSA-N
XLogP5.24
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-6-(4-methylanilino)-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 69193001
N-butan-2-yl-1-tert-butyl-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 68805971
N-[1-tert-butyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide
CID 69028594
N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 51073131
4-fluoro-N-(1-pyridin-3-ylethyl)benzamide
CID 18162974
4-bromo-N-(1-pyridin-3-ylethyl)benzamide
CID 18162969
2-fluoro-4-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 79778156
1-(4-methylphenyl)-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 41430623
N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 4126174
2-hydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 43419974
N-(7-tert-butyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)-4-methylbenzamide
CID 143686382
4-(dimethylamino)-N-(1-pyridin-3-ylethyl)benzamide
CID 51192997

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 69026441) is 1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is Cc1ccc(C(=O)Nc2ccc3c(C(=O)NC(C)c4cccnc4)cn(C(C)(C)C)c3n2)cc1.
What is the InChIKey of 1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is VLKHPAZBXSGOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-17-8-10-19(11-9-17)25(33)31-23-13-12-21-22(16-32(24(21)30-23)27(3,4)5)26(34)29-18(2)20-7-6-14-28-15-20/h6-16,18H,1-5H3,(H,29,34)(H,30,31,33).
What are the key properties of 1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
1-tert-butyl-6-[(4-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 5.24, 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-methylbenzoyl)amino]-N-(1-pyridin-3-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 69026441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).