2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile

C27H25FN6O — CID 166680969

IUPAC2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile
SMILESCN1CCOc2ccc(-c3ncc4c(ncn4CC4CCNC4)c3-c3ccc(C#N)c(F)c3)cc21
InChIInChI=1S/C27H25FN6O/c1-33-8-9-35-24-5-4-19(11-22(24)33)26-25(18-2-3-20(12-29)21(28)10-18)27-23(14-31-26)34(16-32-27)15-17-6-7-30-13-17/h2-5,10-11,14,16-17,30H,6-9,13,15H2,1H3
InChIKeyTUSJPZNPDQDWEQ-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.21
Rot. Bonds4

About 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile

2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile (PubChem CID 166680969) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile
PubChem CID166680969
Molecular FormulaC27H25FN6O
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC Name2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile
SMILESCN1CCOc2ccc(-c3ncc4c(ncn4CC4CCNC4)c3-c3ccc(C#N)c(F)c3)cc21
InChIInChI=1S/C27H25FN6O/c1-33-8-9-35-24-5-4-19(11-22(24)33)26-25(18-2-3-20(12-29)21(28)10-18)27-23(14-31-26)34(16-32-27)15-17-6-7-30-13-17/h2-5,10-11,14,16-17,30H,6-9,13,15H2,1H3
InChIKeyTUSJPZNPDQDWEQ-UHFFFAOYSA-N
XLogP4.21
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile (CID 166680969) is 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile is CN1CCOc2ccc(-c3ncc4c(ncn4CC4CCNC4)c3-c3ccc(C#N)c(F)c3)cc21.
What is the InChIKey of 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile?
The InChIKey is TUSJPZNPDQDWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O/c1-33-8-9-35-24-5-4-19(11-22(24)33)26-25(18-2-3-20(12-29)21(28)10-18)27-23(14-31-26)34(16-32-27)15-17-6-7-30-13-17/h2-5,10-11,14,16-17,30H,6-9,13,15H2,1H3.
What are the key properties of 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile?
2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile has a molecular weight of 468.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 166680969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).