5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole

C64H68F4N8O6S2 — CID 159357485

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.[2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C32H34F2N4O3S/c2*1-5-41-27-17-24(42(4,39)40)16-25-28(27)29-26(15-23(18-35-29)30-20(2)36-19-37(30)3)38(25)31(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h2*6-10,15-19,22,31H,5,11-14H2,1-4H3/i2*2D3
InChIKeyLICLIZULBXJWKN-JGRSCJGBSA-N
MW1191.46 g/mol
LogP14.23
Rot. Bonds16

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole (PubChem CID 159357485) has the molecular formula C64H68F4N8O6S2 and a molecular weight of 1191.46 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
PubChem CID159357485
Molecular FormulaC64H68F4N8O6S2
Molecular Weight1191.46 g/mol
Exact Mass1190.50
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.[2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C32H34F2N4O3S/c2*1-5-41-27-17-24(42(4,39)40)16-25-28(27)29-26(15-23(18-35-29)30-20(2)36-19-37(30)3)38(25)31(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h2*6-10,15-19,22,31H,5,11-14H2,1-4H3/i2*2D3
InChIKeyLICLIZULBXJWKN-JGRSCJGBSA-N
XLogP14.23
TPSA158.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.46
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

US10112941, Example 209
CID 137529620
4-[2-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-1-(dimethylamino)ethyl]-4-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-6-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-2-N,2-N,3-N,3-N,5-N,5-N-hexamethylhexane-2,3,5-triamine
CID 123184847
[5-[5-[(4,4-Difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine
CID 123286298
Ethane;2-(2-methoxyphenyl)-3-[4-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine;3-[4-(3-methylsulfonylphenoxy)phenyl]-2,8-bis(trifluoromethyl)imidazo[1,2-a]pyridine
CID 143830723
5-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
CID 153697698
4-[[(4S)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
CID 160027308
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
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CID 173710022
CID 173710022
5-[(4,4-Difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
CID 121422500
6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbaldehyde;methylcyclohexane;3-[[1-(2-methylpyrimidin-4-yl)indol-4-yl]oxymethyl]thiolane 1,1-dioxide
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5-[(4,4-Difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
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5-[(3-Fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
CID 157950114

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole (CID 159357485) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole is [2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.[2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?
The InChIKey is LICLIZULBXJWKN-JGRSCJGBSA-N. The full InChI is InChI=1S/2C32H34F2N4O3S/c2*1-5-41-27-17-24(42(4,39)40)16-25-28(27)29-26(15-23(18-35-29)30-20(2)36-19-37(30)3)38(25)31(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h2*6-10,15-19,22,31H,5,11-14H2,1-4H3/i2*2D3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole has a molecular weight of 1191.46 g/mol, XLogP of 14.23, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 159357485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).