N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C42H41ClF8IN7O5S2 — CID 170029786

About N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 170029786) has the molecular formula C42H41ClF8IN7O5S2 and a molecular weight of 1102.31 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 170029786
• Molecular Formula: C42H41ClF8IN7O5S2
• Molecular Weight: 1102.31 g/mol
• Exact Mass: 1101.12
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CCS(=O)(=O)Nc1nn(CC(F)F)c2c(-c3cc(I)c(CCC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)ccc(Cl)c12
• InChI: InChI=1S/C42H41ClF8IN7O5S2/c1-4-65(61,62)57-40-34-27(43)8-7-23(37(34)58(56-40)17-31(46)47)24-16-28(52)29(9-10-41(2,3)66(63,64)22-5-6-22)54-35(24)30(13-19-11-20(44)14-21(45)12-19)53-32(60)18-59-38-33(36(55-59)39(48)49)25-15-26(25)42(38,50)51/h7-8,11-12,14,16,22,25-26,30-31,39H,4-6,9-10,13,15,17-18H2,1-3H3,(H,53,60)(H,56,57)/t25-,26+,30-/m0/s1
• InChIKey: MTQPEBYEUMRREY-MWSYKCOMSA-N
• XLogP: 9.39
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.31
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 170029786) is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CCS(=O)(=O)Nc1nn(CC(F)F)c2c(-c3cc(I)c(CCC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)ccc(Cl)c12.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is MTQPEBYEUMRREY-MWSYKCOMSA-N. The full InChI is InChI=1S/C42H41ClF8IN7O5S2/c1-4-65(61,62)57-40-34-27(43)8-7-23(37(34)58(56-40)17-31(46)47)24-16-28(52)29(9-10-41(2,3)66(63,64)22-5-6-22)54-35(24)30(13-19-11-20(44)14-21(45)12-19)53-32(60)18-59-38-33(36(55-59)39(48)49)25-15-26(25)42(38,50)51/h7-8,11-12,14,16,22,25-26,30-31,39H,4-6,9-10,13,15,17-18H2,1-3H3,(H,53,60)(H,56,57)/t25-,26+,30-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 1102.31 g/mol, XLogP of 9.39, 18 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-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-5-iodo-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 170029786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).