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-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide

C32H28F6N4O2 — CID 129129780

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-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide
SMILESCC(C)Oc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C32H28F6N4O2/c1-16(2)44-21-7-5-18(6-8-21)22-4-3-9-39-28(22)25(12-17-10-19(33)13-20(34)11-17)40-26(43)15-42-30-27(29(41-42)31(35)36)23-14-24(23)32(30,37)38/h3-11,13,16,23-25,31H,12,14-15H2,1-2H3,(H,40,43)
InChIKeyVDQUYRWPTFLBLT-UHFFFAOYSA-N
MW614.59 g/mol
LogP7.26
Rot. Bonds10

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-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 129129780) has the molecular formula C32H28F6N4O2 and a molecular weight of 614.59 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-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide
PubChem CID129129780
Molecular FormulaC32H28F6N4O2
Molecular Weight614.59 g/mol
Exact Mass614.21
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-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide
SMILESCC(C)Oc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C32H28F6N4O2/c1-16(2)44-21-7-5-18(6-8-21)22-4-3-9-39-28(22)25(12-17-10-19(33)13-20(34)11-17)40-26(43)15-42-30-27(29(41-42)31(35)36)23-14-24(23)32(30,37)38/h3-11,13,16,23-25,31H,12,14-15H2,1-2H3,(H,40,43)
InChIKeyVDQUYRWPTFLBLT-UHFFFAOYSA-N
XLogP7.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 57.26
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-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-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-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide (CID 129129780) 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-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide is CC(C)Oc1ccc(-c2cccnc2C(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-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is VDQUYRWPTFLBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N4O2/c1-16(2)44-21-7-5-18(6-8-21)22-4-3-9-39-28(22)25(12-17-10-19(33)13-20(34)11-17)40-26(43)15-42-30-27(29(41-42)31(35)36)23-14-24(23)32(30,37)38/h3-11,13,16,23-25,31H,12,14-15H2,1-2H3,(H,40,43).
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-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 614.59 g/mol, XLogP of 7.26, 10 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-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 129129780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).