PTAVXAFUEJMMCT-LKQHQURMSA-N

C₄₂H₃₆ClF₈N₇O₅S₂ — CID 134275986

About PTAVXAFUEJMMCT-LKQHQURMSA-N

PTAVXAFUEJMMCT-LKQHQURMSA-N (PubChem CID 134275986) has the molecular formula C₄₂H₃₆ClF₈N₇O₅S₂ and a molecular weight of 970.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: PTAVXAFUEJMMCT-LKQHQURMSA-N
• PubChem CID: 134275986
• Molecular Formula: C₄₂H₃₆ClF₈N₇O₅S₂
• Molecular Weight: 970.36 g/mol
• Exact Mass: 969.18
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: C=C1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC(C)(C)S(C)(=O)=O)ccc4-c4ccc(Cl)c5c(NS(=O)(=O)C6CC6)nn(CC(F)F)c45)c3C(F)(F)[C@H]12
• InChI: InChI=1S/C42H36ClF8N7O5S2/c1-19-31-33-36(39(48)49)54-58(38(33)42(50,51)34(19)31)18-30(59)53-28(15-20-13-21(44)16-22(45)14-20)35-25(8-5-23(52-35)11-12-41(2,3)64(4,60)61)26-9-10-27(43)32-37(26)57(17-29(46)47)55-40(32)56-65(62,63)24-6-7-24/h5,8-10,13-14,16,24,28-29,31,34,39H,1,6-7,15,17-18H2,2-4H3,(H,53,59)(H,55,56)/t28-,31+,34+/m0/s1
• InChIKey: PTAVXAFUEJMMCT-LKQHQURMSA-N
• XLogP: 7.98
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.36
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of PTAVXAFUEJMMCT-LKQHQURMSA-N?

The IUPAC name of PTAVXAFUEJMMCT-LKQHQURMSA-N (CID 134275986) is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-3-methylidene-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for PTAVXAFUEJMMCT-LKQHQURMSA-N?

The canonical SMILES for PTAVXAFUEJMMCT-LKQHQURMSA-N is C=C1[C@@H]2c3c(C(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC(C)(C)S(C)(=O)=O)ccc4-c4ccc(Cl)c5c(NS(=O)(=O)C6CC6)nn(CC(F)F)c45)c3C(F)(F)[C@H]12.

What is the InChIKey of PTAVXAFUEJMMCT-LKQHQURMSA-N?

The InChIKey is PTAVXAFUEJMMCT-LKQHQURMSA-N. The full InChI is InChI=1S/C42H36ClF8N7O5S2/c1-19-31-33-36(39(48)49)54-58(38(33)42(50,51)34(19)31)18-30(59)53-28(15-20-13-21(44)16-22(45)14-20)35-25(8-5-23(52-35)11-12-41(2,3)64(4,60)61)26-9-10-27(43)32-37(26)57(17-29(46)47)55-40(32)56-65(62,63)24-6-7-24/h5,8-10,13-14,16,24,28-29,31,34,39H,1,6-7,15,17-18H2,2-4H3,(H,53,59)(H,55,56)/t28-,31+,34+/m0/s1.

What are the key properties of PTAVXAFUEJMMCT-LKQHQURMSA-N?

PTAVXAFUEJMMCT-LKQHQURMSA-N has a molecular weight of 970.36 g/mol, XLogP of 7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for PTAVXAFUEJMMCT-LKQHQURMSA-N is sourced from PubChem (CID 134275986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134275986 — identifiers, structure, computed properties (public domain)

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