1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H24F2N4O — CID 139398638

IUPAC1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(NC3C=CC(C4=C(F)CCC(F)=C4)=CC3)nn2C)C1
InChIInChI=1S/C21H24F2N4O/c1-13(28)27-10-9-20-18(12-27)21(25-26(20)2)24-16-6-3-14(4-7-16)17-11-15(22)5-8-19(17)23/h3-4,6,11,16H,5,7-10,12H2,1-2H3,(H,24,25)
InChIKeyVGCMSYVIEYPGMT-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.86
Rot. Bonds3

About 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139398638) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID139398638
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(NC3C=CC(C4=C(F)CCC(F)=C4)=CC3)nn2C)C1
InChIInChI=1S/C21H24F2N4O/c1-13(28)27-10-9-20-18(12-27)21(25-26(20)2)24-16-6-3-14(4-7-16)17-11-15(22)5-8-19(17)23/h3-4,6,11,16H,5,7-10,12H2,1-2H3,(H,24,25)
InChIKeyVGCMSYVIEYPGMT-UHFFFAOYSA-N
XLogP3.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139398638) is 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(NC3C=CC(C4=C(F)CCC(F)=C4)=CC3)nn2C)C1.
What is the InChIKey of 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is VGCMSYVIEYPGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-13(28)27-10-9-20-18(12-27)21(25-26(20)2)24-16-6-3-14(4-7-16)17-11-15(22)5-8-19(17)23/h3-4,6,11,16H,5,7-10,12H2,1-2H3,(H,24,25).
What are the key properties of 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 386.45 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2,5-difluorocyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-yl]amino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139398638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).