N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

C32H21BrF7N5O2 — CID 145080607

IUPACN-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
SMILESCOc1ccc(C#Cc2ccc(Br)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C=C[C@H]43)n2)cn1
InChIInChI=1S/C32H21BrF7N5O2/c1-47-26-9-3-16(14-41-26)2-4-20-5-8-23(33)28(42-20)24(12-17-10-18(34)13-19(35)11-17)43-25(46)15-45-30-27(29(44-45)32(38,39)40)21-6-7-22(21)31(30,36)37/h3,5-11,13-14,21-22,24H,12,15H2,1H3,(H,43,46)/t21-,22+,24-/m0/s1
InChIKeyCMGJMSBVILCMGL-ZDXQCDESSA-N
MW720.44 g/mol
LogP6.62
Rot. Bonds7

About N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (PubChem CID 145080607) has the molecular formula C32H21BrF7N5O2 and a molecular weight of 720.44 g/mol. Its IUPAC name is N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
PubChem CID145080607
Molecular FormulaC32H21BrF7N5O2
Molecular Weight720.44 g/mol
Exact Mass719.08
IUPAC NameN-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
SMILESCOc1ccc(C#Cc2ccc(Br)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C=C[C@H]43)n2)cn1
InChIInChI=1S/C32H21BrF7N5O2/c1-47-26-9-3-16(14-41-26)2-4-20-5-8-23(33)28(42-20)24(12-17-10-18(34)13-19(35)11-17)43-25(46)15-45-30-27(29(44-45)32(38,39)40)21-6-7-22(21)31(30,36)37/h3,5-11,13-14,21-22,24H,12,15H2,1H3,(H,43,46)/t21-,22+,24-/m0/s1
InChIKeyCMGJMSBVILCMGL-ZDXQCDESSA-N
XLogP6.62
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.44
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(trifluoromethoxy)phenyl]pyridin-2-yl]ethyl]acetamide
CID 89351031
N-[(1S)-1-[3-[4-(difluoromethoxy)phenyl]pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 89369866
N-[(1S)-1-[3-bromo-6-(2-methoxypyridin-4-yl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
CID 90385864
2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
CID 118357899
N-((S)-1-(3-bromo-6-((6-methoxypyridin-3-yl)ethynyl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-((3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetamide
CID 118955272
N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 123460159
N-[1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
CID 140655604
(3S)-3-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
CID 140707385
N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 167303742
(4R)-4-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
CID 158270411

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (CID 145080607) is N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is COc1ccc(C#Cc2ccc(Br)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C=C[C@H]43)n2)cn1.
What is the InChIKey of N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?
The InChIKey is CMGJMSBVILCMGL-ZDXQCDESSA-N. The full InChI is InChI=1S/C32H21BrF7N5O2/c1-47-26-9-3-16(14-41-26)2-4-20-5-8-23(33)28(42-20)24(12-17-10-18(34)13-19(35)11-17)43-25(46)15-45-30-27(29(44-45)32(38,39)40)21-6-7-22(21)31(30,36)37/h3,5-11,13-14,21-22,24H,12,15H2,1H3,(H,43,46)/t21-,22+,24-/m0/s1.
What are the key properties of N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?
N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide has a molecular weight of 720.44 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is sourced from PubChem (CID 145080607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).