5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole

C60H60F4N8O4S2 — CID 157173061

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1cnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1cnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C30H30F2N4O2S/c2*1-19-17-34-35(2)28(19)22-15-26-27(33-18-22)24-10-9-23(39(3,37)38)16-25(24)36(26)29(20-7-5-4-6-8-20)21-11-13-30(31,32)14-12-21/h2*4-10,15-18,21,29H,11-14H2,1-3H3
InChIKeyANRRHWRPPJWSFG-UHFFFAOYSA-N
MW1097.32 g/mol
LogP13.43
Rot. Bonds10

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole (PubChem CID 157173061) has the molecular formula C60H60F4N8O4S2 and a molecular weight of 1097.32 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole
PubChem CID157173061
Molecular FormulaC60H60F4N8O4S2
Molecular Weight1097.32 g/mol
Exact Mass1096.41
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1cnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1cnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C30H30F2N4O2S/c2*1-19-17-34-35(2)28(19)22-15-26-27(33-18-22)24-10-9-23(39(3,37)38)16-25(24)36(26)29(20-7-5-4-6-8-20)21-11-13-30(31,32)14-12-21/h2*4-10,15-18,21,29H,11-14H2,1-3H3
InChIKeyANRRHWRPPJWSFG-UHFFFAOYSA-N
XLogP13.43
TPSA139.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.32
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
US10112941, Example 258
CID 118201219
US10112941, Example 164
CID 121422482
US10112941, Example 239
CID 121422512
US10112941, Example 199
CID 137529615
US10112941, Example 200
CID 137529616
US10112941, Example 211
CID 137529621
5-((4,4-difluorocyclohexyl)(4-fluoropyridin-3-yl)methyl)-7-(methylsulfonyl)-5H-pyrido[3,2-b]indole
CID 118196744
5-[(4,4-Difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
CID 121422495
5-[(4,4-Difluorocyclohexyl)-(3-fluoropyridin-2-yl)methyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
CID 121422501
5-[(4,4-Difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole
CID 122659470

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole (CID 157173061) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole is Cc1cnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1cnn(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-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is ANRRHWRPPJWSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30F2N4O2S/c2*1-19-17-34-35(2)28(19)22-15-26-27(33-18-22)24-10-9-23(39(3,37)38)16-25(24)36(26)29(20-7-5-4-6-8-20)21-11-13-30(31,32)14-12-21/h2*4-10,15-18,21,29H,11-14H2,1-3H3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 1097.32 g/mol, XLogP of 13.43, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 157173061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).