(3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide

C43H40ClF10N11O6S2 — CID 168835461

About (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide

(3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (PubChem CID 168835461) has the molecular formula C43H40ClF10N11O6S2 and a molecular weight of 1096.43 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• PubChem CID: 168835461
• Molecular Formula: C43H40ClF10N11O6S2
• Molecular Weight: 1096.43 g/mol
• Exact Mass: 1095.21
• IUPAC Name: (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)NCCN=C(N)N)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
• InChI: InChI=1S/C43H40ClF10N11O6S2/c1-40(2,72(3,68)69)10-9-22-5-6-23(24-7-8-28(44)30-32(24)63(18-41(47,48)49)62-37(30)65(73(4,70)71)39(67)59-12-11-58-38(56)57)31(60-22)26(15-19-13-20(45)16-21(46)14-19)33(36(55)66)64-35-29(34(61-64)43(52,53)54)25-17-27(25)42(35,50)51/h5-8,13-14,16,25-27,33H,11-12,15,17-18H2,1-4H3,(H2,55,66)(H,59,67)(H4,56,57,58)/t25-,26+,27+,33?/m0/s1
• InChIKey: NTFSYEMUBLDDPZ-YFQLSUMHSA-N
• XLogP: 5.99
• TPSA: 256.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.43
LogP ≤ 5	5.99
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The IUPAC name of (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (CID 168835461) is (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

What is the SMILES notation for (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The canonical SMILES for (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)NCCN=C(N)N)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The InChIKey is NTFSYEMUBLDDPZ-YFQLSUMHSA-N. The full InChI is InChI=1S/C43H40ClF10N11O6S2/c1-40(2,72(3,68)69)10-9-22-5-6-23(24-7-8-28(44)30-32(24)63(18-41(47,48)49)62-37(30)65(73(4,70)71)39(67)59-12-11-58-38(56)57)31(60-22)26(15-19-13-20(45)16-21(46)14-19)33(36(55)66)64-35-29(34(61-64)43(52,53)54)25-17-27(25)42(35,50)51/h5-8,13-14,16,25-27,33H,11-12,15,17-18H2,1-4H3,(H2,55,66)(H,59,67)(H4,56,57,58)/t25-,26+,27+,33?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

(3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide has a molecular weight of 1096.43 g/mol, XLogP of 5.99, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-chloro-3-[2-(diaminomethylideneamino)ethylcarbamoyl-methylsulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is sourced from PubChem (CID 168835461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).