3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

C23H21ClN6O2 — CID 122183122

IUPAC3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESNC(=O)c1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1
InChIInChI=1S/C23H21ClN6O2/c24-20-8-13(22(25)32)1-2-17(20)21(31)19-11-28-23-18(19)7-14(9-27-23)15-10-29-30(12-15)16-3-5-26-6-4-16/h1-2,7-12,16,26H,3-6H2,(H2,25,32)(H,27,28)
InChIKeyZRLGRLKEULDQNW-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.33
Rot. Bonds5

About 3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (PubChem CID 122183122) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
PubChem CID122183122
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESNC(=O)c1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1
InChIInChI=1S/C23H21ClN6O2/c24-20-8-13(22(25)32)1-2-17(20)21(31)19-11-28-23-18(19)7-14(9-27-23)15-10-29-30(12-15)16-3-5-26-6-4-16/h1-2,7-12,16,26H,3-6H2,(H2,25,32)(H,27,28)
InChIKeyZRLGRLKEULDQNW-UHFFFAOYSA-N
XLogP3.33
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The IUPAC name of 3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (CID 122183122) is 3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.
What is the SMILES notation for 3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The canonical SMILES for 3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is NC(=O)c1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The InChIKey is ZRLGRLKEULDQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c24-20-8-13(22(25)32)1-2-17(20)21(31)19-11-28-23-18(19)7-14(9-27-23)15-10-29-30(12-15)16-3-5-26-6-4-16/h1-2,7-12,16,26H,3-6H2,(H2,25,32)(H,27,28).
What are the key properties of 3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide has a molecular weight of 448.91 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 122183122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).