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

C58H58F6N12O6S2 — CID 157344888

IUPAC5-[(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
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1.[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C29H29F3N6O3S/c2*1-16-27(37(2)36-35-16)18-12-22-26(34-15-18)24-21(13-19(42(4,39)40)14-23(24)41-3)38(22)28(25-20(30)6-5-11-33-25)17-7-9-29(31,32)10-8-17/h2*5-6,11-15,17,28H,7-10H2,1-4H3/i2*1D3
InChIKeyBGVKRPRQDVYSDS-RVWRRERJSA-N
MW1203.34 g/mol
LogP11.31
Rot. Bonds14

About 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

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 (PubChem CID 157344888) has the molecular formula C58H58F6N12O6S2 and a molecular weight of 1203.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID157344888
Molecular FormulaC58H58F6N12O6S2
Molecular Weight1203.34 g/mol
Exact Mass1202.43
IUPAC Name5-[(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
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1.[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C29H29F3N6O3S/c2*1-16-27(37(2)36-35-16)18-12-22-26(34-15-18)24-21(13-19(42(4,39)40)14-23(24)41-3)38(22)28(25-20(30)6-5-11-33-25)17-7-9-29(31,32)10-8-17/h2*5-6,11-15,17,28H,7-10H2,1-4H3/i2*1D3
InChIKeyBGVKRPRQDVYSDS-RVWRRERJSA-N
XLogP11.31
TPSA209.58 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.34
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

5-{5-[(S)-(4-Fluorophenyl)(oxan-4-yl)methyl]-6-methanesulfonyl-9-methoxy-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118196631
5-{5-[(S)-(2-Fluorophenyl)(oxan-4-yl)methyl]-6-methanesulfonyl-9-methoxy-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118201275
US10112941, Example 230
CID 121422506
US10112941, Example 245
CID 121422513
US10112941, Example 247
CID 121422514
US10112941, Example 198
CID 137529614
US10112941, Example 202
CID 137529618
US10112941, Example 207
CID 137529619
US10112941, Example 209
CID 137529620
US10112941, Example 213
CID 137529622
US10112941, Example 214
CID 137529623
US9725449, Example 72
CID 138403637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 157344888) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1.[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 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?
The InChIKey is BGVKRPRQDVYSDS-RVWRRERJSA-N. The full InChI is InChI=1S/2C29H29F3N6O3S/c2*1-16-27(37(2)36-35-16)18-12-22-26(34-15-18)24-21(13-19(42(4,39)40)14-23(24)41-3)38(22)28(25-20(30)6-5-11-33-25)17-7-9-29(31,32)10-8-17/h2*5-6,11-15,17,28H,7-10H2,1-4H3/i2*1D3.
What are the key properties of 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?
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 has a molecular weight of 1203.34 g/mol, XLogP of 11.31, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157344888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).