8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C59H60F4N10O5S2 — CID 160620342

IUPAC8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.Cc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C30H31F2N5O3S.C29H29F2N5O2S/c1-18-26(36(2)17-35-18)21-14-22-25(33-15-21)24-28(23(41(4,38)39)16-34-29(24)40-3)37(22)27(19-8-6-5-7-9-19)20-10-12-30(31,32)13-11-20;1-18-26(35(2)17-34-18)21-13-23-25(33-14-21)22-15-32-16-24(39(3,37)38)28(22)36(23)27(19-7-5-4-6-8-19)20-9-11-29(30,31)12-10-20/h5-9,14-17,20,27H,10-13H2,1-4H3;4-8,13-17,20,27H,9-12H2,1-3H3
InChIKeyRGPWESBNVHVYAV-UHFFFAOYSA-N
MW1129.32 g/mol
LogP12.23
Rot. Bonds11

About 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 160620342) has the molecular formula C59H60F4N10O5S2 and a molecular weight of 1129.32 g/mol. Its IUPAC name is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID160620342
Molecular FormulaC59H60F4N10O5S2
Molecular Weight1129.32 g/mol
Exact Mass1128.41
IUPAC Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.Cc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C30H31F2N5O3S.C29H29F2N5O2S/c1-18-26(36(2)17-35-18)21-14-22-25(33-15-21)24-28(23(41(4,38)39)16-34-29(24)40-3)37(22)27(19-8-6-5-7-9-19)20-10-12-30(31,32)13-11-20;1-18-26(35(2)17-34-18)21-13-23-25(33-14-21)22-15-32-16-24(39(3,37)38)28(22)36(23)27(19-7-5-4-6-8-19)20-9-11-29(30,31)12-10-20/h5-9,14-17,20,27H,10-13H2,1-4H3;4-8,13-17,20,27H,9-12H2,1-3H3
InChIKeyRGPWESBNVHVYAV-UHFFFAOYSA-N
XLogP12.23
TPSA174.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.32
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Related Compounds

2-[3-Ethylsulfonyl-5-(6-methoxypyridin-3-yl)pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118902738
8-[(4,4-Difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122694914
2-[3-Ethylsulfonyl-5-(6-methoxypyridin-2-yl)pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 130438570
(6S)-1-[2-(difluoromethoxy)-6-[[1-[2-(difluoromethoxy)-3-pyridinyl]-6-methyl-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]methyl]-3-pyridinyl]-3,6-dimethyl-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 153629409
(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-7-methylsulfonyl-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-7-methylsulfonyl-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 157754517
7-[[4-(2-Fluoropropan-2-yl)piperidin-1-yl]methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidine;4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine;4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine;4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine
CID 158058813
6-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine;methane
CID 158067614
8-[(4,4-Difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 158257238
6-ethylsulfanyl-2,2-dimethyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-furo[3,2-b]pyridine;6-ethylsulfonyl-2,2-dimethyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-furo[3,2-b]pyridine
CID 159253461
(8S)-7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-7-(benzenesulfonyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 159562060
2-[8-[(4,4-Difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
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8-[(4,4-Difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
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Frequently Asked Questions

What is the IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 160620342) is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is COc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.Cc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is RGPWESBNVHVYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O3S.C29H29F2N5O2S/c1-18-26(36(2)17-35-18)21-14-22-25(33-15-21)24-28(23(41(4,38)39)16-34-29(24)40-3)37(22)27(19-8-6-5-7-9-19)20-10-12-30(31,32)13-11-20;1-18-26(35(2)17-34-18)21-13-23-25(33-14-21)22-15-32-16-24(39(3,37)38)28(22)36(23)27(19-7-5-4-6-8-19)20-9-11-29(30,31)12-10-20/h5-9,14-17,20,27H,10-13H2,1-4H3;4-8,13-17,20,27H,9-12H2,1-3H3.
What are the key properties of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 1129.32 g/mol, XLogP of 12.23, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 160620342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).