2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide

C36H30F6N6O3 — CID 90385653

IUPAC2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide
SMILESCn1[nH]c(=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C36H30F6N6O3/c1-35(2,51)10-9-20-7-8-21(22-5-4-6-23-31(22)47(3)46-34(23)50)29(43-20)26(13-17-11-18(37)14-19(38)12-17)44-27(49)16-48-32-28(30(45-48)33(39)40)24-15-25(24)36(32,41)42/h4-8,11-12,14,24-26,33,51H,13,15-16H2,1-3H3,(H,44,49)(H,46,50)/t24-,25+,26-/m0/s1
InChIKeyLPLORURPVMTNDS-NXCFDTQHSA-N
MW708.66 g/mol
LogP5.77
Rot. Bonds8

About 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide

2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 90385653) has the molecular formula C36H30F6N6O3 and a molecular weight of 708.66 g/mol. Its IUPAC name is 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID90385653
Molecular FormulaC36H30F6N6O3
Molecular Weight708.66 g/mol
Exact Mass708.23
IUPAC Name2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide
SMILESCn1[nH]c(=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C36H30F6N6O3/c1-35(2,51)10-9-20-7-8-21(22-5-4-6-23-31(22)47(3)46-34(23)50)29(43-20)26(13-17-11-18(37)14-19(38)12-17)44-27(49)16-48-32-28(30(45-48)33(39)40)24-15-25(24)36(32,41)42/h4-8,11-12,14,24-26,33,51H,13,15-16H2,1-3H3,(H,44,49)(H,46,50)/t24-,25+,26-/m0/s1
InChIKeyLPLORURPVMTNDS-NXCFDTQHSA-N
XLogP5.77
TPSA117.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.66
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide (CID 90385653) is 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide is Cn1[nH]c(=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.
What is the InChIKey of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is LPLORURPVMTNDS-NXCFDTQHSA-N. The full InChI is InChI=1S/C36H30F6N6O3/c1-35(2,51)10-9-20-7-8-21(22-5-4-6-23-31(22)47(3)46-34(23)50)29(43-20)26(13-17-11-18(37)14-19(38)12-17)44-27(49)16-48-32-28(30(45-48)33(39)40)24-15-25(24)36(32,41)42/h4-8,11-12,14,24-26,33,51H,13,15-16H2,1-3H3,(H,44,49)(H,46,50)/t24-,25+,26-/m0/s1.
What are the key properties of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide?
2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 708.66 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-methyl-3-oxo-2H-indazol-7-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 90385653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).