3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide

C22H19Cl2FN6O — CID 67364752

IUPAC3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide
SMILESCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CN(C(N)=O)C4)c3)cc12
InChIInChI=1S/C22H19Cl2FN6O/c1-11(19-17(23)2-3-18(25)20(19)24)16-7-28-21-15(16)4-12(5-27-21)13-6-29-31(8-13)14-9-30(10-14)22(26)32/h2-8,11,14H,9-10H2,1H3,(H2,26,32)(H,27,28)
InChIKeyNHTCAXUAIJLEGG-UHFFFAOYSA-N
MW473.34 g/mol
LogP4.96
Rot. Bonds4

About 3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide

3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide (PubChem CID 67364752) has the molecular formula C22H19Cl2FN6O and a molecular weight of 473.34 g/mol. Its IUPAC name is 3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide
PubChem CID67364752
Molecular FormulaC22H19Cl2FN6O
Molecular Weight473.34 g/mol
Exact Mass472.10
IUPAC Name3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide
SMILESCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CN(C(N)=O)C4)c3)cc12
InChIInChI=1S/C22H19Cl2FN6O/c1-11(19-17(23)2-3-18(25)20(19)24)16-7-28-21-15(16)4-12(5-27-21)13-6-29-31(8-13)14-9-30(10-14)22(26)32/h2-8,11,14H,9-10H2,1H3,(H2,26,32)(H,27,28)
InChIKeyNHTCAXUAIJLEGG-UHFFFAOYSA-N
XLogP4.96
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide
CID 67364058
4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide
CID 67363846
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 67362911
methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate
CID 67362909
2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide
CID 67365493
[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone
CID 77273371
3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine
CID 46215647
1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone
CID 58659171
4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
CID 71468199
4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-amine
CID 71468311
1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 126710572
1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone
CID 143190045

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide?
The IUPAC name of 3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide (CID 67364752) is 3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide.
What is the SMILES notation for 3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide?
The canonical SMILES for 3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide is CC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CN(C(N)=O)C4)c3)cc12.
What is the InChIKey of 3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide?
The InChIKey is NHTCAXUAIJLEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN6O/c1-11(19-17(23)2-3-18(25)20(19)24)16-7-28-21-15(16)4-12(5-27-21)13-6-29-31(8-13)14-9-30(10-14)22(26)32/h2-8,11,14H,9-10H2,1H3,(H2,26,32)(H,27,28).
What are the key properties of 3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide?
3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide has a molecular weight of 473.34 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 67364752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).