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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide

C31H23F6N5O2 — CID 123167077

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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C1Cc2cc(-c3cccnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)ccc2N1
InChIInChI=1S/C31H23F6N5O2/c32-17-6-14(7-18(33)11-17)8-23(27-19(2-1-5-38-27)15-3-4-22-16(9-15)10-24(43)39-22)40-25(44)13-42-29-26(28(41-42)30(34)35)20-12-21(20)31(29,36)37/h1-7,9,11,20-21,23,30H,8,10,12-13H2,(H,39,43)(H,40,44)
InChIKeyAPCLCSWGKXTEHZ-UHFFFAOYSA-N
MW611.55 g/mol
LogP5.96
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-(2-oxo-1,3-dihydroindol-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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 123167077) has the molecular formula C31H23F6N5O2 and a molecular weight of 611.55 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-(2-oxo-1,3-dihydroindol-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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID123167077
Molecular FormulaC31H23F6N5O2
Molecular Weight611.55 g/mol
Exact Mass611.18
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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C1Cc2cc(-c3cccnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)ccc2N1
InChIInChI=1S/C31H23F6N5O2/c32-17-6-14(7-18(33)11-17)8-23(27-19(2-1-5-38-27)15-3-4-22-16(9-15)10-24(43)39-22)40-25(44)13-42-29-26(28(41-42)30(34)35)20-12-21(20)31(29,36)37/h1-7,9,11,20-21,23,30H,8,10,12-13H2,(H,39,43)(H,40,44)
InChIKeyAPCLCSWGKXTEHZ-UHFFFAOYSA-N
XLogP5.96
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 55.96
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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide with MolForge

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Related Compounds

(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-3-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720561
7-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 67061070
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430204
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methylindazol-6-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430782
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138712
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169551401
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90167934
US9796741, cmp No. 43
CID 118323736
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 177379937
N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 177379938
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 177379939
3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177050590

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-(2-oxo-1,3-dihydroindol-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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide (CID 123167077) 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-(2-oxo-1,3-dihydroindol-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-(2-oxo-1,3-dihydroindol-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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide is O=C1Cc2cc(-c3cccnc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)ccc2N1.
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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is APCLCSWGKXTEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F6N5O2/c32-17-6-14(7-18(33)11-17)8-23(27-19(2-1-5-38-27)15-3-4-22-16(9-15)10-24(43)39-22)40-25(44)13-42-29-26(28(41-42)30(34)35)20-12-21(20)31(29,36)37/h1-7,9,11,20-21,23,30H,8,10,12-13H2,(H,39,43)(H,40,44).
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-(2-oxo-1,3-dihydroindol-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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 611.55 g/mol, XLogP of 5.96, 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-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 123167077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).