2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

C28H30F2N4O — CID 160768766

IUPAC2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCc1cc(C2=NCC3=C2CN(C(=O)CC2CC4CC2N(Cc2c(F)cccc2F)C4)CC3)ccn1
InChIInChI=1S/C28H30F2N4O/c1-17-9-19(5-7-31-17)28-22-15-33(8-6-20(22)13-32-28)27(35)12-21-10-18-11-26(21)34(14-18)16-23-24(29)3-2-4-25(23)30/h2-5,7,9,18,21,26H,6,8,10-16H2,1H3
InChIKeyDHBJYYMQTSFWTI-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.30
Rot. Bonds5

About 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 160768766) has the molecular formula C28H30F2N4O and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
PubChem CID160768766
Molecular FormulaC28H30F2N4O
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCc1cc(C2=NCC3=C2CN(C(=O)CC2CC4CC2N(Cc2c(F)cccc2F)C4)CC3)ccn1
InChIInChI=1S/C28H30F2N4O/c1-17-9-19(5-7-31-17)28-22-15-33(8-6-20(22)13-32-28)27(35)12-21-10-18-11-26(21)34(14-18)16-23-24(29)3-2-4-25(23)30/h2-5,7,9,18,21,26H,6,8,10-16H2,1H3
InChIKeyDHBJYYMQTSFWTI-UHFFFAOYSA-N
XLogP4.30
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 160768766) is 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is Cc1cc(C2=NCC3=C2CN(C(=O)CC2CC4CC2N(Cc2c(F)cccc2F)C4)CC3)ccn1.
What is the InChIKey of 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The InChIKey is DHBJYYMQTSFWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O/c1-17-9-19(5-7-31-17)28-22-15-33(8-6-20(22)13-32-28)27(35)12-21-10-18-11-26(21)34(14-18)16-23-24(29)3-2-4-25(23)30/h2-5,7,9,18,21,26H,6,8,10-16H2,1H3.
What are the key properties of 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 476.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 160768766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).