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

C23H19ClN6O — CID 122183118

IUPAC4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIInChI=1S/C23H19ClN6O/c24-21-2-1-14(9-25)7-19(21)22(31)20-12-28-23-18(20)8-15(10-27-23)16-11-29-30(13-16)17-3-5-26-6-4-17/h1-2,7-8,10-13,17,26H,3-6H2,(H,27,28)
InChIKeyRHUNVKDQHRRINU-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.11
Rot. Bonds4

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

4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile (PubChem CID 122183118) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile
PubChem CID122183118
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIInChI=1S/C23H19ClN6O/c24-21-2-1-14(9-25)7-19(21)22(31)20-12-28-23-18(20)8-15(10-27-23)16-11-29-30(13-16)17-3-5-26-6-4-17/h1-2,7-8,10-13,17,26H,3-6H2,(H,27,28)
InChIKeyRHUNVKDQHRRINU-UHFFFAOYSA-N
XLogP4.11
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Chlorophenyl)-[5-(1-Piperidin-4-Ylpyrazol-4-Yl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]methanone
CID 122164606
[2-Chloro-5-(Hydroxymethyl)phenyl]{5-[1-(Piperidin-4-Yl)-1h-Pyrazol-4-Yl]-1h-Pyrrolo[2,3-B]pyridin-3-Yl}methanone
CID 77232204
4-[2-[[(1R)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
CID 156015358
N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide
CID 138491176
2-(2,4-dichlorophenyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-pyrrole-3-carboxamide
CID 165391887
(2-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183106
phenyl-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183109
(2-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183110
(2-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183111
2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile
CID 122183112
(2-chloro-6-methylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183117
(2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183119

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile?
The IUPAC name of 4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile (CID 122183118) is 4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile is N#Cc1ccc(Cl)c(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1.
What is the InChIKey of 4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile?
The InChIKey is RHUNVKDQHRRINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c24-21-2-1-14(9-25)7-19(21)22(31)20-12-28-23-18(20)8-15(10-27-23)16-11-29-30(13-16)17-3-5-26-6-4-17/h1-2,7-8,10-13,17,26H,3-6H2,(H,27,28).
What are the key properties of 4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile?
4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile has a molecular weight of 430.90 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile is sourced from PubChem (CID 122183118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).