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-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide

C32H25F6N5O — CID 89369965

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-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2c1C=CCC2
InChIInChI=1S/C32H25F6N5O/c33-18-8-16(9-19(34)11-18)10-25(28-21(6-3-7-40-28)23-14-39-13-17-4-1-2-5-20(17)23)41-26(44)15-43-30-27(29(42-43)31(35)36)22-12-24(22)32(30,37)38/h2-3,5-9,11,13-14,22,24-25,31H,1,4,10,12,15H2,(H,41,44)/t22?,24?,25-/m0/s1
InChIKeyNMGPWXDNXAKWAV-DWJCEPTDSA-N
MW609.57 g/mol
LogP6.82
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-(7,8-dihydroisoquinolin-4-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-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 89369965) has the molecular formula C32H25F6N5O and a molecular weight of 609.57 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-(7,8-dihydroisoquinolin-4-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-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID89369965
Molecular FormulaC32H25F6N5O
Molecular Weight609.57 g/mol
Exact Mass609.20
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-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2c1C=CCC2
InChIInChI=1S/C32H25F6N5O/c33-18-8-16(9-19(34)11-18)10-25(28-21(6-3-7-40-28)23-14-39-13-17-4-1-2-5-20(17)23)41-26(44)15-43-30-27(29(42-43)31(35)36)22-12-24(22)32(30,37)38/h2-3,5-9,11,13-14,22,24-25,31H,1,4,10,12,15H2,(H,41,44)/t22?,24?,25-/m0/s1
InChIKeyNMGPWXDNXAKWAV-DWJCEPTDSA-N
XLogP6.82
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 56.82
H-Bond Donors ≤ 51
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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(7,8-dihydroisoquinolin-4-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-(7,8-dihydroisoquinolin-4-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-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide (CID 89369965) 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-(7,8-dihydroisoquinolin-4-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-(7,8-dihydroisoquinolin-4-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-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2c1C=CCC2.
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-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is NMGPWXDNXAKWAV-DWJCEPTDSA-N. The full InChI is InChI=1S/C32H25F6N5O/c33-18-8-16(9-19(34)11-18)10-25(28-21(6-3-7-40-28)23-14-39-13-17-4-1-2-5-20(17)23)41-26(44)15-43-30-27(29(42-43)31(35)36)22-12-24(22)32(30,37)38/h2-3,5-9,11,13-14,22,24-25,31H,1,4,10,12,15H2,(H,41,44)/t22?,24?,25-/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-(7,8-dihydroisoquinolin-4-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-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 609.57 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 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-[(1S)-2-(3,5-difluorophenyl)-1-[3-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 89369965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).