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

C26H27F2N5O2 — CID 146304422

IUPAC3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4ccnc(N5CCN(C)CC5)c4)cc23)c1F
InChIInChI=1S/C26H27F2N5O2/c1-32-6-8-33(9-7-32)23-12-16(4-5-29-23)17-10-19-18(15-31-26(19)30-14-17)11-20-24(27)21(34-2)13-22(35-3)25(20)28/h4-5,10,12-15H,6-9,11H2,1-3H3,(H,30,31)
InChIKeyRZBKLEVZTJNCPD-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.26
Rot. Bonds6

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

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304422) has the molecular formula C26H27F2N5O2 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID146304422
Molecular FormulaC26H27F2N5O2
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4ccnc(N5CCN(C)CC5)c4)cc23)c1F
InChIInChI=1S/C26H27F2N5O2/c1-32-6-8-33(9-7-32)23-12-16(4-5-29-23)17-10-19-18(15-31-26(19)30-14-17)11-20-24(27)21(34-2)13-22(35-3)25(20)28/h4-5,10,12-15H,6-9,11H2,1-3H3,(H,30,31)
InChIKeyRZBKLEVZTJNCPD-UHFFFAOYSA-N
XLogP4.26
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (CID 146304422) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4ccnc(N5CCN(C)CC5)c4)cc23)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RZBKLEVZTJNCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O2/c1-32-6-8-33(9-7-32)23-12-16(4-5-29-23)17-10-19-18(15-31-26(19)30-14-17)11-20-24(27)21(34-2)13-22(35-3)25(20)28/h4-5,10,12-15H,6-9,11H2,1-3H3,(H,30,31).
What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 479.53 g/mol, XLogP of 4.26, 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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).