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

C25H28N6O2 — CID 54765021

IUPACN-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(CCN3CCCC3)c3nc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C25H28N6O2/c1-33-20-6-4-5-18(13-20)14-26-25(32)22-17-31(12-11-30-9-2-3-10-30)24-21(22)7-8-23(29-24)19-15-27-28-16-19/h4-8,13,15-17H,2-3,9-12,14H2,1H3,(H,26,32)(H,27,28)
InChIKeyUFRZVVLEFMQDSZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.46
Rot. Bonds8

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

N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 54765021) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID54765021
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(CCN3CCCC3)c3nc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C25H28N6O2/c1-33-20-6-4-5-18(13-20)14-26-25(32)22-17-31(12-11-30-9-2-3-10-30)24-21(22)7-8-23(29-24)19-15-27-28-16-19/h4-8,13,15-17H,2-3,9-12,14H2,1H3,(H,26,32)(H,27,28)
InChIKeyUFRZVVLEFMQDSZ-UHFFFAOYSA-N
XLogP3.46
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 54765021) is N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is COc1cccc(CNC(=O)c2cn(CCN3CCCC3)c3nc(-c4cn[nH]c4)ccc23)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is UFRZVVLEFMQDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-33-20-6-4-5-18(13-20)14-26-25(32)22-17-31(12-11-30-9-2-3-10-30)24-21(22)7-8-23(29-24)19-15-27-28-16-19/h4-8,13,15-17H,2-3,9-12,14H2,1H3,(H,26,32)(H,27,28).
What are the key properties of N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 54765021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).