5-ethyl-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

C23H25FN4O2S — CID 118274222

IUPAC5-ethyl-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
SMILESCCC1C(C2=CCN(S(C)(=O)=O)CC2)=C2NN=C3C=Cc4cc(F)cc(c43)C2=CN1C
InChIInChI=1S/C23H25FN4O2S/c1-4-20-22(14-7-9-28(10-8-14)31(3,29)30)23-18(13-27(20)2)17-12-16(24)11-15-5-6-19(21(15)17)25-26-23/h5-7,11-13,20,26H,4,8-10H2,1-3H3
InChIKeyMPRUHNSTWLWYTN-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.07
Rot. Bonds3

About 5-ethyl-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

5-ethyl-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 (PubChem CID 118274222) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-ethyl-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.

Molecular Properties

Compound Name5-ethyl-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
PubChem CID118274222
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name5-ethyl-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
SMILESCCC1C(C2=CCN(S(C)(=O)=O)CC2)=C2NN=C3C=Cc4cc(F)cc(c43)C2=CN1C
InChIInChI=1S/C23H25FN4O2S/c1-4-20-22(14-7-9-28(10-8-14)31(3,29)30)23-18(13-27(20)2)17-12-16(24)11-15-5-6-19(21(15)17)25-26-23/h5-7,11-13,20,26H,4,8-10H2,1-3H3
InChIKeyMPRUHNSTWLWYTN-UHFFFAOYSA-N
XLogP3.07
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-ethyl-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 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-(methylsulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulene
CID 118274125
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
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 5-ethyl-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?
The IUPAC name of 5-ethyl-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 118274222) is 5-ethyl-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.
What is the SMILES notation for 5-ethyl-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?
The canonical SMILES for 5-ethyl-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 is CCC1C(C2=CCN(S(C)(=O)=O)CC2)=C2NN=C3C=Cc4cc(F)cc(c43)C2=CN1C.
What is the InChIKey of 5-ethyl-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?
The InChIKey is MPRUHNSTWLWYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-4-20-22(14-7-9-28(10-8-14)31(3,29)30)23-18(13-27(20)2)17-12-16(24)11-15-5-6-19(21(15)17)25-26-23/h5-7,11-13,20,26H,4,8-10H2,1-3H3.
What are the key properties of 5-ethyl-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?
5-ethyl-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 has a molecular weight of 440.54 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-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 is sourced from PubChem (CID 118274222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).