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

C30H22F6N6O — CID 123176955

IUPAC2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2[nH]ncc2c1
InChIInChI=1S/C30H22F6N6O/c31-17-6-14(7-18(32)10-17)8-23(26-19(2-1-5-37-26)15-3-4-22-16(9-15)12-38-40-22)39-24(43)13-42-28-25(27(41-42)29(33)34)20-11-21(20)30(28,35)36/h1-7,9-10,12,20-21,23,29H,8,11,13H2,(H,38,40)(H,39,43)
InChIKeyRUAWZQHZCJZSLI-UHFFFAOYSA-N
MW596.54 g/mol
LogP6.35
Rot. Bonds8

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

2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 123176955) has the molecular formula C30H22F6N6O and a molecular weight of 596.54 g/mol. Its IUPAC name is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID123176955
Molecular FormulaC30H22F6N6O
Molecular Weight596.54 g/mol
Exact Mass596.18
IUPAC Name2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2[nH]ncc2c1
InChIInChI=1S/C30H22F6N6O/c31-17-6-14(7-18(32)10-17)8-23(26-19(2-1-5-37-26)15-3-4-22-16(9-15)12-38-40-22)39-24(43)13-42-28-25(27(41-42)29(33)34)20-11-21(20)30(28,35)36/h1-7,9-10,12,20-21,23,29H,8,11,13H2,(H,38,40)(H,39,43)
InChIKeyRUAWZQHZCJZSLI-UHFFFAOYSA-N
XLogP6.35
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide (CID 123176955) is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2[nH]ncc2c1.
What is the InChIKey of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is RUAWZQHZCJZSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N6O/c31-17-6-14(7-18(32)10-17)8-23(26-19(2-1-5-37-26)15-3-4-22-16(9-15)12-38-40-22)39-24(43)13-42-28-25(27(41-42)29(33)34)20-11-21(20)30(28,35)36/h1-7,9-10,12,20-21,23,29H,8,11,13H2,(H,38,40)(H,39,43).
What are the key properties of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide?
2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 596.54 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[3-(1H-indazol-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 123176955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).