12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

C21H20F2N4O2S — CID 118274125

IUPAC12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
SMILESCN1C=C2C(=C(C3=CCN(S(C)(=O)=O)CC3)C1)NN=C1C=C(F)c3cc(F)cc2c31
InChIInChI=1S/C21H20F2N4O2S/c1-26-10-16(12-3-5-27(6-4-12)30(2,28)29)21-17(11-26)14-7-13(22)8-15-18(23)9-19(20(14)15)24-25-21/h3,7-9,11,25H,4-6,10H2,1-2H3
InChIKeyIFZFAGLRAWICRA-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.59
Rot. Bonds2

About 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (PubChem CID 118274125) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene.

Molecular Properties

Compound Name12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
PubChem CID118274125
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
SMILESCN1C=C2C(=C(C3=CCN(S(C)(=O)=O)CC3)C1)NN=C1C=C(F)c3cc(F)cc2c31
InChIInChI=1S/C21H20F2N4O2S/c1-26-10-16(12-3-5-27(6-4-12)30(2,28)29)21-17(11-26)14-7-13(22)8-15-18(23)9-19(20(14)15)24-25-21/h3,7-9,11,25H,4-6,10H2,1-2H3
InChIKeyIFZFAGLRAWICRA-UHFFFAOYSA-N
XLogP2.59
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene with MolForge

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Related Compounds

15-fluoro-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274087
15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274118
1,10-difluoro-7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulene
CID 118274132
(5R)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274138
15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274162
(5S)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274181
15-fluoro-4-methyl-6-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274191
15-fluoro-4-methyl-6-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274201
15-Fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274214
6-ethyl-10-fluoro-7-methyl-5-[1-(methylsulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulene
CID 118274222
2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide
CID 118274235
6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274257

Frequently Asked Questions

What is the IUPAC name of 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The IUPAC name of 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (CID 118274125) is 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene.
What is the SMILES notation for 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The canonical SMILES for 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene is CN1C=C2C(=C(C3=CCN(S(C)(=O)=O)CC3)C1)NN=C1C=C(F)c3cc(F)cc2c31.
What is the InChIKey of 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The InChIKey is IFZFAGLRAWICRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c1-26-10-16(12-3-5-27(6-4-12)30(2,28)29)21-17(11-26)14-7-13(22)8-15-18(23)9-19(20(14)15)24-25-21/h3,7-9,11,25H,4-6,10H2,1-2H3.
What are the key properties of 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene has a molecular weight of 430.48 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-difluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene is sourced from PubChem (CID 118274125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).