(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

C31H21BrF7N5O2 — CID 140707385

IUPAC(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
SMILESCOc1ccc(C#Cc2ccc(Br)c([C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)cn1
InChIInChI=1S/C31H21BrF7N5O2/c1-46-23-7-3-14(13-41-23)2-4-18-5-6-22(32)25(42-18)20(10-15-8-16(33)11-17(34)9-15)26(29(40)45)44-28-24(27(43-44)31(37,38)39)19-12-21(19)30(28,35)36/h3,5-9,11,13,19-21,26H,10,12H2,1H3,(H2,40,45)/t19-,20+,21+,26?/m0/s1
InChIKeyFZKKVKPAFQYKLY-HQYMJLGKSA-N
MW708.43 g/mol
LogP6.40
Rot. Bonds7

About (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

(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 (PubChem CID 140707385) has the molecular formula C31H21BrF7N5O2 and a molecular weight of 708.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140707385
Molecular FormulaC31H21BrF7N5O2
Molecular Weight708.43 g/mol
Exact Mass707.08
IUPAC Name(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
SMILESCOc1ccc(C#Cc2ccc(Br)c([C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)cn1
InChIInChI=1S/C31H21BrF7N5O2/c1-46-23-7-3-14(13-41-23)2-4-18-5-6-22(32)25(42-18)20(10-15-8-16(33)11-17(34)9-15)26(29(40)45)44-28-24(27(43-44)31(37,38)39)19-12-21(19)30(28,35)36/h3,5-9,11,13,19-21,26H,10,12H2,1H3,(H2,40,45)/t19-,20+,21+,26?/m0/s1
InChIKeyFZKKVKPAFQYKLY-HQYMJLGKSA-N
XLogP6.40
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.43
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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-((3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)-N-((S)-2-(3,5-difluorophenyl)-1-(6-((6-methoxypyridin-3-yl)ethynyl)-3-(3-oxoisoindolin-5-yl)pyridin-2-yl)ethyl)acetamide
CID 118955225
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
(3S)-3-[3-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
CID 140641957
(3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
CID 140641963
(3S)-3-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
CID 140641980
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
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
(4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
CID 158171433
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C#Cc2ccc(Br)c([C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)cn1.
What is the InChIKey of (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?
The InChIKey is FZKKVKPAFQYKLY-HQYMJLGKSA-N. The full InChI is InChI=1S/C31H21BrF7N5O2/c1-46-23-7-3-14(13-41-23)2-4-18-5-6-22(32)25(42-18)20(10-15-8-16(33)11-17(34)9-15)26(29(40)45)44-28-24(27(43-44)31(37,38)39)19-12-21(19)30(28,35)36/h3,5-9,11,13,19-21,26H,10,12H2,1H3,(H2,40,45)/t19-,20+,21+,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 708.43 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140707385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).