5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine

C25H27F2N5O2 — CID 158691041

IUPAC5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine
SMILESCOc1cc(OC)c(F)c(CC2=NCc3ncc(-c4cnn(C5CCN(C)CC5)c4)cc32)c1F
InChIInChI=1S/C25H27F2N5O2/c1-31-6-4-17(5-7-31)32-14-16(12-30-32)15-8-18-20(29-13-21(18)28-11-15)9-19-24(26)22(33-2)10-23(34-3)25(19)27/h8,10-12,14,17H,4-7,9,13H2,1-3H3
InChIKeyYTBLHRKSUYCWFV-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.05
Rot. Bonds6

About 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine (PubChem CID 158691041) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine
PubChem CID158691041
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine
SMILESCOc1cc(OC)c(F)c(CC2=NCc3ncc(-c4cnn(C5CCN(C)CC5)c4)cc32)c1F
InChIInChI=1S/C25H27F2N5O2/c1-31-6-4-17(5-7-31)32-14-16(12-30-32)15-8-18-20(29-13-21(18)28-11-15)9-19-24(26)22(33-2)10-23(34-3)25(19)27/h8,10-12,14,17H,4-7,9,13H2,1-3H3
InChIKeyYTBLHRKSUYCWFV-UHFFFAOYSA-N
XLogP4.05
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
4-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-7H-cyclopenta[b]pyridin-3-yl]-1-(1-methylpiperidin-4-yl)pyrazole-3-carbonitrile
CID 158034909
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 146304387
3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine
CID 121241474
3-(4-amino-2-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 146424750
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
3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 67388618
4-chloro-7-methoxy-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoline
CID 171679503
2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxylic acid
CID 67388257
2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxylic acid;hydrochloride
CID 67388256
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
4-[4-(4-bromophenyl)pyrazol-1-yl]-1-methylpiperidine
CID 170835984

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine?
The IUPAC name of 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) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine is COc1cc(OC)c(F)c(CC2=NCc3ncc(-c4cnn(C5CCN(C)CC5)c4)cc32)c1F.
What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine?
The InChIKey is YTBLHRKSUYCWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-31-6-4-17(5-7-31)32-14-16(12-30-32)15-8-18-20(29-13-21(18)28-11-15)9-19-24(26)22(33-2)10-23(34-3)25(19)27/h8,10-12,14,17H,4-7,9,13H2,1-3H3.
What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine?
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine has a molecular weight of 467.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 158691041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).