4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane

C46H62ClF10N7OS2 — CID 168916153

About 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane

4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane (PubChem CID 168916153) has the molecular formula C46H62ClF10N7OS2 and a molecular weight of 1018.62 g/mol. Its IUPAC name is 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane.

Molecular Properties

• Compound Name: 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane
• PubChem CID: 168916153
• Molecular Formula: C46H62ClF10N7OS2
• Molecular Weight: 1018.62 g/mol
• Exact Mass: 1017.40
• IUPAC Name: 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane
• SMILES: CC.CC.CC.CNC(CC1CC(F)CC(F)C1)c1nc(C#CC(C)(C)SC)ccc1-c1ccc(Cl)c2c(NSC)nn(CC(F)(F)F)c12.C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2CC=O
• InChI: InChI=1S/C30H35ClF5N5S2.C10H9F5N2O.3C2H6/c1-29(2,42-4)11-10-20-6-7-21(26(38-20)24(37-3)14-17-12-18(32)15-19(33)13-17)22-8-9-23(31)25-27(22)41(16-30(34,35)36)39-28(25)40-43-5;1-5-4-9(11,12)8-6(5)7(10(13,14)15)16-17(8)2-3-18;3*1-2/h6-9,17-19,24,37H,12-16H2,1-5H3,(H,39,40);3,5H,2,4H2,1H3;3*1-2H3/t;5-;;;/m.0.../s1
• InChIKey: JKSXKGJWQKVOSE-HSQVSSIKSA-N
• XLogP: 14.40
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.62
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane?

The IUPAC name of 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane (CID 168916153) is 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane.

What is the SMILES notation for 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane?

The canonical SMILES for 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane is CC.CC.CC.CNC(CC1CC(F)CC(F)C1)c1nc(C#CC(C)(C)SC)ccc1-c1ccc(Cl)c2c(NSC)nn(CC(F)(F)F)c12.C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2CC=O.

What is the InChIKey of 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane?

The InChIKey is JKSXKGJWQKVOSE-HSQVSSIKSA-N. The full InChI is InChI=1S/C30H35ClF5N5S2.C10H9F5N2O.3C2H6/c1-29(2,42-4)11-10-20-6-7-21(26(38-20)24(37-3)14-17-12-18(32)15-19(33)13-17)22-8-9-23(31)25-27(22)41(16-30(34,35)36)39-28(25)40-43-5;1-5-4-9(11,12)8-6(5)7(10(13,14)15)16-17(8)2-3-18;3*1-2/h6-9,17-19,24,37H,12-16H2,1-5H3,(H,39,40);3,5H,2,4H2,1H3;3*1-2H3/t;5-;;;/m.0.../s1.

What are the key properties of 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane?

4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane has a molecular weight of 1018.62 g/mol, XLogP of 14.40, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-[2-[2-(3,5-difluorocyclohexyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine;2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane is sourced from PubChem (CID 168916153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).