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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide

C32H28F6N4O3 — CID 89351030

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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
SMILESCOCCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C32H28F6N4O3/c1-44-9-10-45-21-6-4-18(5-7-21)22-3-2-8-39-28(22)25(13-17-11-19(33)14-20(34)12-17)40-26(43)16-42-30-27(29(41-42)31(35)36)23-15-24(23)32(30,37)38/h2-8,11-12,14,23-25,31H,9-10,13,15-16H2,1H3,(H,40,43)/t23?,24?,25-/m0/s1
InChIKeyDPWRFYJWNMLFSI-STEQJIOHSA-N
MW630.59 g/mol
LogP6.50
Rot. Bonds12

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-[4-(2-methoxyethoxy)phenyl]-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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide (PubChem CID 89351030) has the molecular formula C32H28F6N4O3 and a molecular weight of 630.59 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-[4-(2-methoxyethoxy)phenyl]-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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
PubChem CID89351030
Molecular FormulaC32H28F6N4O3
Molecular Weight630.59 g/mol
Exact Mass630.21
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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
SMILESCOCCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C32H28F6N4O3/c1-44-9-10-45-21-6-4-18(5-7-21)22-3-2-8-39-28(22)25(13-17-11-19(33)14-20(34)12-17)40-26(43)16-42-30-27(29(41-42)31(35)36)23-15-24(23)32(30,37)38/h2-8,11-12,14,23-25,31H,9-10,13,15-16H2,1H3,(H,40,43)/t23?,24?,25-/m0/s1
InChIKeyDPWRFYJWNMLFSI-STEQJIOHSA-N
XLogP6.50
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-(2-methoxyethoxy)phenyl]-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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide (CID 89351030) 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-[4-(2-methoxyethoxy)phenyl]-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-[4-(2-methoxyethoxy)phenyl]-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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide is COCCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.
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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide?
The InChIKey is DPWRFYJWNMLFSI-STEQJIOHSA-N. The full InChI is InChI=1S/C32H28F6N4O3/c1-44-9-10-45-21-6-4-18(5-7-21)22-3-2-8-39-28(22)25(13-17-11-19(33)14-20(34)12-17)40-26(43)16-42-30-27(29(41-42)31(35)36)23-15-24(23)32(30,37)38/h2-8,11-12,14,23-25,31H,9-10,13,15-16H2,1H3,(H,40,43)/t23?,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-[4-(2-methoxyethoxy)phenyl]-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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 630.59 g/mol, XLogP of 6.50, 12 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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 89351030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).