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

C28H30N4O3 — CID 68807619

IUPAC1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc3c(C(=O)NC(CO)c4ccccc4)cn(C(C)(C)C)c3n2)cc1
InChIInChI=1S/C28H30N4O3/c1-18-10-12-20(13-11-18)26(34)31-24-15-14-21-22(16-32(25(21)30-24)28(2,3)4)27(35)29-23(17-33)19-8-6-5-7-9-19/h5-16,23,33H,17H2,1-4H3,(H,29,35)(H,30,31,34)
InChIKeyWOWZVIBAWVUTDV-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.82
Rot. Bonds6

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

1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 68807619) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID68807619
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc3c(C(=O)NC(CO)c4ccccc4)cn(C(C)(C)C)c3n2)cc1
InChIInChI=1S/C28H30N4O3/c1-18-10-12-20(13-11-18)26(34)31-24-15-14-21-22(16-32(25(21)30-24)28(2,3)4)27(35)29-23(17-33)19-8-6-5-7-9-19/h5-16,23,33H,17H2,1-4H3,(H,29,35)(H,30,31,34)
InChIKeyWOWZVIBAWVUTDV-UHFFFAOYSA-N
XLogP4.82
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 68807619) is 1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide is Cc1ccc(C(=O)Nc2ccc3c(C(=O)NC(CO)c4ccccc4)cn(C(C)(C)C)c3n2)cc1.
What is the InChIKey of 1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is WOWZVIBAWVUTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-18-10-12-20(13-11-18)26(34)31-24-15-14-21-22(16-32(25(21)30-24)28(2,3)4)27(35)29-23(17-33)19-8-6-5-7-9-19/h5-16,23,33H,17H2,1-4H3,(H,29,35)(H,30,31,34).
What are the key properties of 1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide?
1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(2-hydroxy-1-phenylethyl)-6-[(4-methylbenzoyl)amino]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 68807619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).