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-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide

C31H25F7N4O2 — CID 90162495

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-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
SMILESCC(F)Oc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C31H25F7N4O2/c1-15(32)44-20-6-4-17(5-7-20)21-3-2-8-39-27(21)24(11-16-9-18(33)12-19(34)10-16)40-25(43)14-42-29-26(28(41-42)30(35)36)22-13-23(22)31(29,37)38/h2-10,12,15,22-24,30H,11,13-14H2,1H3,(H,40,43)/t15?,22?,23?,24-/m0/s1
InChIKeyMHLJSKVEGHBZBL-KRAGFQOJSA-N
MW618.55 g/mol
LogP7.16
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-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(1-fluoroethoxy)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-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide (PubChem CID 90162495) has the molecular formula C31H25F7N4O2 and a molecular weight of 618.55 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-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(1-fluoroethoxy)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-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
PubChem CID90162495
Molecular FormulaC31H25F7N4O2
Molecular Weight618.55 g/mol
Exact Mass618.19
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-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
SMILESCC(F)Oc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChIInChI=1S/C31H25F7N4O2/c1-15(32)44-20-6-4-17(5-7-20)21-3-2-8-39-27(21)24(11-16-9-18(33)12-19(34)10-16)40-25(43)14-42-29-26(28(41-42)30(35)36)22-13-23(22)31(29,37)38/h2-10,12,15,22-24,30H,11,13-14H2,1H3,(H,40,43)/t15?,22?,23?,24-/m0/s1
InChIKeyMHLJSKVEGHBZBL-KRAGFQOJSA-N
XLogP7.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.55
LogP ≤ 57.16
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-[4-(1-fluoroethoxy)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-(1-fluoroethoxy)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-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide (CID 90162495) 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-(1-fluoroethoxy)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-(1-fluoroethoxy)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-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide is CC(F)Oc1ccc(-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-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide?
The InChIKey is MHLJSKVEGHBZBL-KRAGFQOJSA-N. The full InChI is InChI=1S/C31H25F7N4O2/c1-15(32)44-20-6-4-17(5-7-20)21-3-2-8-39-27(21)24(11-16-9-18(33)12-19(34)10-16)40-25(43)14-42-29-26(28(41-42)30(35)36)22-13-23(22)31(29,37)38/h2-10,12,15,22-24,30H,11,13-14H2,1H3,(H,40,43)/t15?,22?,23?,24-/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-(1-fluoroethoxy)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-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 618.55 g/mol, XLogP of 7.16, 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-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 90162495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).