1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile

C22H19F2N7 — CID 155517433

IUPAC1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCc1cnc(Cc2nc3cnc4ccc(C#N)cc4c3n2C2CN(C)CC2(F)F)cn1
InChIInChI=1S/C22H19F2N7/c1-13-8-27-15(9-26-13)6-20-29-18-10-28-17-4-3-14(7-25)5-16(17)21(18)31(20)19-11-30(2)12-22(19,23)24/h3-5,8-10,19H,6,11-12H2,1-2H3
InChIKeyOFPQWONUEIBKMT-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.27
Rot. Bonds3

About 1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile

1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile (PubChem CID 155517433) has the molecular formula C22H19F2N7 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile
PubChem CID155517433
Molecular FormulaC22H19F2N7
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCc1cnc(Cc2nc3cnc4ccc(C#N)cc4c3n2C2CN(C)CC2(F)F)cn1
InChIInChI=1S/C22H19F2N7/c1-13-8-27-15(9-26-13)6-20-29-18-10-28-17-4-3-14(7-25)5-16(17)21(18)31(20)19-11-30(2)12-22(19,23)24/h3-5,8-10,19H,6,11-12H2,1-2H3
InChIKeyOFPQWONUEIBKMT-UHFFFAOYSA-N
XLogP3.27
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile?
The IUPAC name of 1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile (CID 155517433) is 1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile.
What is the SMILES notation for 1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile?
The canonical SMILES for 1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile is Cc1cnc(Cc2nc3cnc4ccc(C#N)cc4c3n2C2CN(C)CC2(F)F)cn1.
What is the InChIKey of 1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile?
The InChIKey is OFPQWONUEIBKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7/c1-13-8-27-15(9-26-13)6-20-29-18-10-28-17-4-3-14(7-25)5-16(17)21(18)31(20)19-11-30(2)12-22(19,23)24/h3-5,8-10,19H,6,11-12H2,1-2H3.
What are the key properties of 1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile?
1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile has a molecular weight of 419.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile is sourced from PubChem (CID 155517433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).