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

C22H22N6O — CID 172895646

IUPACN-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1cn[nH]c1)c1cc2ccc(-c3ccccc3CN3CCCC3)nc2[nH]1
InChIInChI=1S/C22H22N6O/c29-22(25-17-12-23-24-13-17)20-11-15-7-8-19(26-21(15)27-20)18-6-2-1-5-16(18)14-28-9-3-4-10-28/h1-2,5-8,11-13H,3-4,9-10,14H2,(H,23,24)(H,25,29)(H,26,27)
InChIKeyPJPBKVZELJJARA-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.80
Rot. Bonds5

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

N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 172895646) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID172895646
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC NameN-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1cn[nH]c1)c1cc2ccc(-c3ccccc3CN3CCCC3)nc2[nH]1
InChIInChI=1S/C22H22N6O/c29-22(25-17-12-23-24-13-17)20-11-15-7-8-19(26-21(15)27-20)18-6-2-1-5-16(18)14-28-9-3-4-10-28/h1-2,5-8,11-13H,3-4,9-10,14H2,(H,23,24)(H,25,29)(H,26,27)
InChIKeyPJPBKVZELJJARA-UHFFFAOYSA-N
XLogP3.80
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 172895646) is N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1cn[nH]c1)c1cc2ccc(-c3ccccc3CN3CCCC3)nc2[nH]1.
What is the InChIKey of N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is PJPBKVZELJJARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c29-22(25-17-12-23-24-13-17)20-11-15-7-8-19(26-21(15)27-20)18-6-2-1-5-16(18)14-28-9-3-4-10-28/h1-2,5-8,11-13H,3-4,9-10,14H2,(H,23,24)(H,25,29)(H,26,27).
What are the key properties of N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-yl)-6-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 172895646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).