N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C31H21BrF7N5O2 — CID 118955272

IUPACN-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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@H]43)n2)cn1
InChIInChI=1S/C31H21BrF7N5O2/c1-46-25-7-3-15(13-40-25)2-4-19-5-6-22(32)27(41-19)23(10-16-8-17(33)11-18(34)9-16)42-24(45)14-44-29-26(28(43-44)31(37,38)39)20-12-21(20)30(29,35)36/h3,5-9,11,13,20-21,23H,10,12,14H2,1H3,(H,42,45)/t20-,21+,23-/m0/s1
InChIKeyDZNCXNFOTKWPJE-XJUOHMSHSA-N
MW708.43 g/mol
LogP6.45
Rot. Bonds7

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

N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 118955272) has the molecular formula C31H21BrF7N5O2 and a molecular weight of 708.43 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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID118955272
Molecular FormulaC31H21BrF7N5O2
Molecular Weight708.43 g/mol
Exact Mass707.08
IUPAC NameN-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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@H]43)n2)cn1
InChIInChI=1S/C31H21BrF7N5O2/c1-46-25-7-3-15(13-40-25)2-4-19-5-6-22(32)27(41-19)23(10-16-8-17(33)11-18(34)9-16)42-24(45)14-44-29-26(28(43-44)31(37,38)39)20-12-21(20)30(29,35)36/h3,5-9,11,13,20-21,23H,10,12,14H2,1H3,(H,42,45)/t20-,21+,23-/m0/s1
InChIKeyDZNCXNFOTKWPJE-XJUOHMSHSA-N
XLogP6.45
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.43
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 118955272) is N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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@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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is DZNCXNFOTKWPJE-XJUOHMSHSA-N. The full InChI is InChI=1S/C31H21BrF7N5O2/c1-46-25-7-3-15(13-40-25)2-4-19-5-6-22(32)27(41-19)23(10-16-8-17(33)11-18(34)9-16)42-24(45)14-44-29-26(28(43-44)31(37,38)39)20-12-21(20)30(29,35)36/h3,5-9,11,13,20-21,23H,10,12,14H2,1H3,(H,42,45)/t20-,21+,23-/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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[3-bromo-6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 708.43 g/mol, XLogP of 6.45, 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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 118955272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).