3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C24H24F2N4O3 — CID 146304387

IUPAC3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCOCC5)c4)cc23)c1F
InChIInChI=1S/C24H24F2N4O3/c1-31-20-9-21(32-2)23(26)19(22(20)25)8-15-11-28-24-18(15)7-14(10-27-24)16-12-29-30(13-16)17-3-5-33-6-4-17/h7,9-13,17H,3-6,8H2,1-2H3,(H,27,28)
InChIKeyKCQMTJBIVONYDV-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.66
Rot. Bonds6

About 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304387) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID146304387
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCOCC5)c4)cc23)c1F
InChIInChI=1S/C24H24F2N4O3/c1-31-20-9-21(32-2)23(26)19(22(20)25)8-15-11-28-24-18(15)7-14(10-27-24)16-12-29-30(13-16)17-3-5-33-6-4-17/h7,9-13,17H,3-6,8H2,1-2H3,(H,27,28)
InChIKeyKCQMTJBIVONYDV-UHFFFAOYSA-N
XLogP4.66
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(oxan-4-yl)pyrazol-4-yl]-7H-cyclopenta[b]pyridine
CID 160660160
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 146304364
3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 146304382
5-(5-chloro-1-piperidin-4-ylpyrazol-4-yl)-3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 146304438
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 146304422
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine
CID 158691041
3-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-[(2,6-dichloro-3-methoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-cyclopenta[b]pyridine;[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]-methyl-oxo-sulfanylidene-λ6-sulfane;3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-[(3,5-dimethoxyphenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 161452429
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
6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
CID 146304501
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
tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
CID 159315194
3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90221198

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304387) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCOCC5)c4)cc23)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KCQMTJBIVONYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-31-20-9-21(32-2)23(26)19(22(20)25)8-15-11-28-24-18(15)7-14(10-27-24)16-12-29-30(13-16)17-3-5-33-6-4-17/h7,9-13,17H,3-6,8H2,1-2H3,(H,27,28).
What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 454.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).