N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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

C44H38ClF10N7O5S2 — CID 146247869

About N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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 146247869) has the molecular formula C44H38ClF10N7O5S2 and a molecular weight of 1034.40 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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: 146247869
• Molecular Formula: C44H38ClF10N7O5S2
• Molecular Weight: 1034.40 g/mol
• Exact Mass: 1033.19
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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: CC1(S(=O)(=O)Nc2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)CC1
• InChI: InChI=1S/C44H38ClF10N7O5S2/c1-40(2,68(64,65)25-5-6-25)11-10-24-4-7-26(27-8-9-30(45)34-36(27)62(20-42(48,49)50)59-39(34)60-69(66,67)41(3)12-13-41)35(56-24)31(16-21-14-22(46)17-23(47)15-21)57-32(63)19-61-38-33(37(58-61)44(53,54)55)28-18-29(28)43(38,51)52/h4,7-9,14-15,17,25,28-29,31H,5-6,12-13,16,18-20H2,1-3H3,(H,57,63)(H,59,60)/t28-,29+,31-/m0/s1
• InChIKey: HUUHTZDFZKEUPF-FLBADVGZSA-N
• XLogP: 9.12
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.40
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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 146247869) is N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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 CC1(S(=O)(=O)Nc2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)CC1.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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 HUUHTZDFZKEUPF-FLBADVGZSA-N. The full InChI is InChI=1S/C44H38ClF10N7O5S2/c1-40(2,68(64,65)25-5-6-25)11-10-24-4-7-26(27-8-9-30(45)34-36(27)62(20-42(48,49)50)59-39(34)60-69(66,67)41(3)12-13-41)35(56-24)31(16-21-14-22(46)17-23(47)15-21)57-32(63)19-61-38-33(37(58-61)44(53,54)55)28-18-29(28)43(38,51)52/h4,7-9,14-15,17,25,28-29,31H,5-6,12-13,16,18-20H2,1-3H3,(H,57,63)(H,59,60)/t28-,29+,31-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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 1034.40 g/mol, XLogP of 9.12, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-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 146247869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).