N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C44H41ClF7N9O5S2 — CID 146236092

About N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 146236092) has the molecular formula C44H41ClF7N9O5S2 and a molecular weight of 1008.44 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 146236092
• Molecular Formula: C44H41ClF7N9O5S2
• Molecular Weight: 1008.44 g/mol
• Exact Mass: 1007.22
• IUPAC Name: N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(NC(=S)NNC(=O)C(C)(C)O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C44H41ClF7N9O5S2/c1-41(2,68(65,66)24-7-8-24)13-12-23-6-9-25(26-10-11-29(45)33-35(26)60(5)59-38(33)55-40(67)57-56-39(63)42(3,4)64)34(53-23)30(16-20-14-21(46)17-22(47)15-20)54-31(62)19-61-37-32(36(58-61)44(50,51)52)27-18-28(27)43(37,48)49/h6,9-11,14-15,17,24,27-28,30,64H,7-8,16,18-19H2,1-5H3,(H,54,62)(H,56,63)(H2,55,57,59,67)/t27-,28+,30?/m0/s1
• InChIKey: JMCXEMQBMKOTAQ-VXLAJHQFSA-N
• XLogP: 6.89
• TPSA: 185.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.44
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 146236092) is N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NC(=S)NNC(=O)C(C)(C)O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is JMCXEMQBMKOTAQ-VXLAJHQFSA-N. The full InChI is InChI=1S/C44H41ClF7N9O5S2/c1-41(2,68(65,66)24-7-8-24)13-12-23-6-9-25(26-10-11-29(45)33-35(26)60(5)59-38(33)55-40(67)57-56-39(63)42(3,4)64)34(53-23)30(16-20-14-21(46)17-22(47)15-20)54-31(62)19-61-37-32(36(58-61)44(50,51)52)27-18-28(27)43(37,48)49/h6,9-11,14-15,17,24,27-28,30,64H,7-8,16,18-19H2,1-5H3,(H,54,62)(H,56,63)(H2,55,57,59,67)/t27-,28+,30?/m0/s1.

What are the key properties of N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 1008.44 g/mol, XLogP of 6.89, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]carbamothioylamino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 146236092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).