2-[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-[3-(1-methylindazol-5-yl)-2-pyridinyl]ethyl]acetamide

C31H24F6N6O — CID 90162539

IUPAC2-[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-[3-(1-methylindazol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESCn1ncc2cc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)ccc21
InChIInChI=1S/C31H24F6N6O/c1-42-24-5-4-16(10-17(24)13-39-42)20-3-2-6-38-27(20)23(9-15-7-18(32)11-19(33)8-15)40-25(44)14-43-29-26(28(41-43)30(34)35)21-12-22(21)31(29,36)37/h2-8,10-11,13,21-23,30H,9,12,14H2,1H3,(H,40,44)/t21?,22?,23-/m0/s1
InChIKeyMLOCHOUURXIUAU-VNXZQDSDSA-N
MW610.56 g/mol
LogP6.36
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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 90162539) has the molecular formula C31H24F6N6O and a molecular weight of 610.56 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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-5-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID90162539
Molecular FormulaC31H24F6N6O
Molecular Weight610.56 g/mol
Exact Mass610.19
IUPAC Name2-[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-[3-(1-methylindazol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESCn1ncc2cc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)ccc21
InChIInChI=1S/C31H24F6N6O/c1-42-24-5-4-16(10-17(24)13-39-42)20-3-2-6-38-27(20)23(9-15-7-18(32)11-19(33)8-15)40-25(44)14-43-29-26(28(41-43)30(34)35)21-12-22(21)31(29,36)37/h2-8,10-11,13,21-23,30H,9,12,14H2,1H3,(H,40,44)/t21?,22?,23-/m0/s1
InChIKeyMLOCHOUURXIUAU-VNXZQDSDSA-N
XLogP6.36
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[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-[3-(1-methylindazol-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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-5-yl)-2-pyridinyl]ethyl]acetamide (CID 90162539) is 2-[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-[3-(1-methylindazol-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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-5-yl)-2-pyridinyl]ethyl]acetamide is Cn1ncc2cc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)ccc21.
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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-5-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is MLOCHOUURXIUAU-VNXZQDSDSA-N. The full InChI is InChI=1S/C31H24F6N6O/c1-42-24-5-4-16(10-17(24)13-39-42)20-3-2-6-38-27(20)23(9-15-7-18(32)11-19(33)8-15)40-25(44)14-43-29-26(28(41-43)30(34)35)21-12-22(21)31(29,36)37/h2-8,10-11,13,21-23,30H,9,12,14H2,1H3,(H,40,44)/t21?,22?,23-/m0/s1.
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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-5-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 610.56 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1-methylindazol-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 90162539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).