2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide

C33H25F6N5O — CID 89351212

IUPAC2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide
SMILESCc1ccc2cc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc4c(c3C(F)F)C3CC3C4(F)F)ccc2n1
InChIInChI=1S/C33H25F6N5O/c1-16-4-5-19-12-18(6-7-25(19)41-16)22-3-2-8-40-29(22)26(11-17-9-20(34)13-21(35)10-17)42-27(45)15-44-30(32(36)37)28-23-14-24(23)33(38,39)31(28)43-44/h2-10,12-13,23-24,26,32H,11,14-15H2,1H3,(H,42,45)/t23?,24?,26-/m0/s1
InChIKeyBPFUCDISAODAQZ-RSMFLLDRSA-N
MW621.59 g/mol
LogP7.33
Rot. Bonds8

About 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide

2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 89351212) has the molecular formula C33H25F6N5O and a molecular weight of 621.59 g/mol. Its IUPAC name is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID89351212
Molecular FormulaC33H25F6N5O
Molecular Weight621.59 g/mol
Exact Mass621.20
IUPAC Name2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide
SMILESCc1ccc2cc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc4c(c3C(F)F)C3CC3C4(F)F)ccc2n1
InChIInChI=1S/C33H25F6N5O/c1-16-4-5-19-12-18(6-7-25(19)41-16)22-3-2-8-40-29(22)26(11-17-9-20(34)13-21(35)10-17)42-27(45)15-44-30(32(36)37)28-23-14-24(23)33(38,39)31(28)43-44/h2-10,12-13,23-24,26,32H,11,14-15H2,1H3,(H,42,45)/t23?,24?,26-/m0/s1
InChIKeyBPFUCDISAODAQZ-RSMFLLDRSA-N
XLogP7.33
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.59
LogP ≤ 57.33
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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide (CID 89351212) is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide is Cc1ccc2cc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc4c(c3C(F)F)C3CC3C4(F)F)ccc2n1.
What is the InChIKey of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is BPFUCDISAODAQZ-RSMFLLDRSA-N. The full InChI is InChI=1S/C33H25F6N5O/c1-16-4-5-19-12-18(6-7-25(19)41-16)22-3-2-8-40-29(22)26(11-17-9-20(34)13-21(35)10-17)42-27(45)15-44-30(32(36)37)28-23-14-24(23)33(38,39)31(28)43-44/h2-10,12-13,23-24,26,32H,11,14-15H2,1H3,(H,42,45)/t23?,24?,26-/m0/s1.
What are the key properties of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide?
2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 621.59 g/mol, XLogP of 7.33, 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(9),6-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 89351212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).