N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide

C27H25N5O3 — CID 52934380

IUPACN,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2Cc2cccc(OC)c2)c1
InChIInChI=1S/C27H25N5O3/c1-34-22-7-3-5-18(11-22)14-28-27(33)25-13-20-9-10-24(21-15-29-30-16-21)31-26(20)32(25)17-19-6-4-8-23(12-19)35-2/h3-13,15-16H,14,17H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyRKLKBHJBYGQXER-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.42
Rot. Bonds8

About N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide

N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 52934380) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID52934380
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC NameN,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2Cc2cccc(OC)c2)c1
InChIInChI=1S/C27H25N5O3/c1-34-22-7-3-5-18(11-22)14-28-27(33)25-13-20-9-10-24(21-15-29-30-16-21)31-26(20)32(25)17-19-6-4-8-23(12-19)35-2/h3-13,15-16H,14,17H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyRKLKBHJBYGQXER-UHFFFAOYSA-N
XLogP4.42
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 52934380) is N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide is COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2Cc2cccc(OC)c2)c1.
What is the InChIKey of N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is RKLKBHJBYGQXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-34-22-7-3-5-18(11-22)14-28-27(33)25-13-20-9-10-24(21-15-29-30-16-21)31-26(20)32(25)17-19-6-4-8-23(12-19)35-2/h3-13,15-16H,14,17H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 52934380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).