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

C31H23F6N5O2 — CID 135215747

IUPAC2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C1Cc2cc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC43)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)/t20?,21-,23+/m1/s1
InChIKeyAPCLCSWGKXTEHZ-VBFAWGIDSA-N
MW611.55 g/mol
LogP5.96
Rot. Bonds8

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

2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 135215747) has the molecular formula C31H23F6N5O2 and a molecular weight of 611.55 g/mol. Its IUPAC name is 2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID135215747
Molecular FormulaC31H23F6N5O2
Molecular Weight611.55 g/mol
Exact Mass611.18
IUPAC Name2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C1Cc2cc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC43)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)/t20?,21-,23+/m1/s1
InChIKeyAPCLCSWGKXTEHZ-VBFAWGIDSA-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-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide (CID 135215747) is 2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide is O=C1Cc2cc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC43)ccc2N1.
What is the InChIKey of 2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is APCLCSWGKXTEHZ-VBFAWGIDSA-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)/t20?,21-,23+/m1/s1.
What are the key properties of 2-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide?
2-[(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-[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-[(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-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 135215747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).