5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole

C58H58F4N10O4S2 — CID 158138329

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C29H29F2N5O2S/c2*1-18-27(35(2)34-33-18)21-15-25-26(32-17-21)23-10-9-22(39(3,37)38)16-24(23)36(25)28(19-7-5-4-6-8-19)20-11-13-29(30,31)14-12-20/h2*4-10,15-17,20,28H,11-14H2,1-3H3
InChIKeyFTPYUVHXKQDNAZ-UHFFFAOYSA-N
MW1099.29 g/mol
LogP12.22
Rot. Bonds10

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole (PubChem CID 158138329) has the molecular formula C58H58F4N10O4S2 and a molecular weight of 1099.29 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
PubChem CID158138329
Molecular FormulaC58H58F4N10O4S2
Molecular Weight1099.29 g/mol
Exact Mass1098.40
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C29H29F2N5O2S/c2*1-18-27(35(2)34-33-18)21-15-25-26(32-17-21)23-10-9-22(39(3,37)38)16-24(23)36(25)28(19-7-5-4-6-8-19)20-11-13-29(30,31)14-12-20/h2*4-10,15-17,20,28H,11-14H2,1-3H3
InChIKeyFTPYUVHXKQDNAZ-UHFFFAOYSA-N
XLogP12.22
TPSA165.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.29
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole with MolForge

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Related Compounds

US9725449, Example 289
CID 122686389
5-{5-[(4,4-difluorocyclohexyl)(phenyl)methyl]-7-methanesulfonyl-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118196819
4-(Fluoromethyl)-5-{7-methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}-1-methyl-1H-1,2,3-triazole
CID 118196829
5-{9-Fluoro-7-methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118201197
US10112941, Example 258
CID 118201219
US10112941, Example 178
CID 118201233
US10112941, Example 164
CID 121422482
US10112941, Example 239
CID 121422512
US10112941, Example 196
CID 137529612
US10112941, Example 199
CID 137529615
US10112941, Example 200
CID 137529616
US10112941, Example 201
CID 137529617

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole (CID 158138329) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is FTPYUVHXKQDNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H29F2N5O2S/c2*1-18-27(35(2)34-33-18)21-15-25-26(32-17-21)23-10-9-22(39(3,37)38)16-24(23)36(25)28(19-7-5-4-6-8-19)20-11-13-29(30,31)14-12-20/h2*4-10,15-17,20,28H,11-14H2,1-3H3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 1099.29 g/mol, XLogP of 12.22, 10 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]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 158138329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).