3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol

C44H47ClF10N8O5S2 — CID 168915955

About 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol

3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol (PubChem CID 168915955) has the molecular formula C44H47ClF10N8O5S2 and a molecular weight of 1057.48 g/mol. Its IUPAC name is 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol.

Molecular Properties

• Compound Name: 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol
• PubChem CID: 168915955
• Molecular Formula: C44H47ClF10N8O5S2
• Molecular Weight: 1057.48 g/mol
• Exact Mass: 1056.26
• IUPAC Name: 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol
• SMILES: CO.CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)OCCCN)S(C)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)C/N=C2C(=C(\N)C(F)(F)F)/[C@@H](C)CC/2(F)F)n1
• InChI: InChI=1S/C43H43ClF10N8O4S2.CH4O/c1-22-19-41(47,48)37(32(22)36(56)43(52,53)54)57-20-31(63)59-30(17-23-15-24(45)18-25(46)16-23)34-27(8-7-26(58-34)11-12-40(2,3)67-4)28-9-10-29(44)33-35(28)61(21-42(49,50)51)60-38(33)62(68(5)65)39(64)66-14-6-13-55;1-2/h7-10,15-16,18,22,30H,6,13-14,17,19-21,55-56H2,1-5H3,(H,59,63);2H,1H3/b36-32-,57-37-;/t22-,30?,68?;/m0./s1
• InChIKey: SYTZCVDEVVFXRN-CIBUXUCWSA-N
• XLogP: 8.57
• TPSA: 191.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.48
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol?

The IUPAC name of 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol (CID 168915955) is 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol.

What is the SMILES notation for 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol?

The canonical SMILES for 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol is CO.CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)OCCCN)S(C)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)C/N=C2C(=C(\N)C(F)(F)F)/[C@@H](C)CC/2(F)F)n1.

What is the InChIKey of 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol?

The InChIKey is SYTZCVDEVVFXRN-CIBUXUCWSA-N. The full InChI is InChI=1S/C43H43ClF10N8O4S2.CH4O/c1-22-19-41(47,48)37(32(22)36(56)43(52,53)54)57-20-31(63)59-30(17-23-15-24(45)18-25(46)16-23)34-27(8-7-26(58-34)11-12-40(2,3)67-4)28-9-10-29(44)33-35(28)61(21-42(49,50)51)60-38(33)62(68(5)65)39(64)66-14-6-13-55;1-2/h7-10,15-16,18,22,30H,6,13-14,17,19-21,55-56H2,1-5H3,(H,59,63);2H,1H3/b36-32-,57-37-;/t22-,30?,68?;/m0./s1.

What are the key properties of 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol?

3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol has a molecular weight of 1057.48 g/mol, XLogP of 8.57, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropyl N-[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylcarbamate;methanol is sourced from PubChem (CID 168915955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).