3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile

C30H28F3N5 — CID 170356105

IUPAC3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile
SMILESC=Cn1cc(N2CC(CC)N(C(c3ccc(F)cc3)c3c(F)cccc3F)CC2C)c2nc(C#N)ccc21
InChIInChI=1S/C30H28F3N5/c1-4-23-17-37(27-18-36(5-2)26-14-13-22(15-34)35-29(26)27)19(3)16-38(23)30(20-9-11-21(31)12-10-20)28-24(32)7-6-8-25(28)33/h5-14,18-19,23,30H,2,4,16-17H2,1,3H3
InChIKeyKHMCSVAKGORKFF-UHFFFAOYSA-N
MW515.58 g/mol
LogP6.50
Rot. Bonds6

About 3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile

3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile (PubChem CID 170356105) has the molecular formula C30H28F3N5 and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile
PubChem CID170356105
Molecular FormulaC30H28F3N5
Molecular Weight515.58 g/mol
Exact Mass515.23
IUPAC Name3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile
SMILESC=Cn1cc(N2CC(CC)N(C(c3ccc(F)cc3)c3c(F)cccc3F)CC2C)c2nc(C#N)ccc21
InChIInChI=1S/C30H28F3N5/c1-4-23-17-37(27-18-36(5-2)26-14-13-22(15-34)35-29(26)27)19(3)16-38(23)30(20-9-11-21(31)12-10-20)28-24(32)7-6-8-25(28)33/h5-14,18-19,23,30H,2,4,16-17H2,1,3H3
InChIKeyKHMCSVAKGORKFF-UHFFFAOYSA-N
XLogP6.50
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Decussine
CID 156336
6-Cyano-2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9922847
4-[1-ethyl-3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridine
CID 11012564
4-[3-(4-fluorophenyl)-1-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridine
CID 11809327
3-(4-Fluorophenyl)-1-methyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 11822822
3-(4-Fluorophenyl)-2-(pyridin-4-yl)-1h-pyrrolo[3,2-b]pyridine
CID 11833097
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
4-[3-(4-fluorophenyl)-1-(1-methoxyethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridine
CID 23647183
3-(4-Fluorophenyl)-1-hydroxyethyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 23647184
3-(4-Fluorophenyl)-1-pyrrolidinoethyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 23647186
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
1-{3-[4-(substitutedphenyl)piperazin1-yl]propyl}-1 H-indole, 4a
CID 56652458

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile?
The IUPAC name of 3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile (CID 170356105) is 3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile is C=Cn1cc(N2CC(CC)N(C(c3ccc(F)cc3)c3c(F)cccc3F)CC2C)c2nc(C#N)ccc21.
What is the InChIKey of 3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile?
The InChIKey is KHMCSVAKGORKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5/c1-4-23-17-37(27-18-36(5-2)26-14-13-22(15-34)35-29(26)27)19(3)16-38(23)30(20-9-11-21(31)12-10-20)28-24(32)7-6-8-25(28)33/h5-14,18-19,23,30H,2,4,16-17H2,1,3H3.
What are the key properties of 3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile?
3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile has a molecular weight of 515.58 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-difluorophenyl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-1-ethenylpyrrolo[3,2-b]pyridine-5-carbonitrile is sourced from PubChem (CID 170356105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).