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

C32H24BrF4N5O3 — CID 90290156

IUPACN-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCc1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncc(N3C(=O)c4ccccc4C3=O)cc2Br)c2c1[C@@]1(C)C[C@H]1C2(F)F
InChIInChI=1S/C32H24BrF4N5O3/c1-15-26-28(32(36,37)24-12-31(24,26)2)41(40-15)14-25(43)39-23(9-16-7-17(34)10-18(35)8-16)27-22(33)11-19(13-38-27)42-29(44)20-5-3-4-6-21(20)30(42)45/h3-8,10-11,13,23-24H,9,12,14H2,1-2H3,(H,39,43)/t23-,24+,31-/m0/s1
InChIKeyGPSXHAVZJQMQHK-JLELKNTQSA-N
MW682.47 g/mol
LogP5.91
Rot. Bonds7

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

N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 90290156) has the molecular formula C32H24BrF4N5O3 and a molecular weight of 682.47 g/mol. Its IUPAC name is N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID90290156
Molecular FormulaC32H24BrF4N5O3
Molecular Weight682.47 g/mol
Exact Mass681.10
IUPAC NameN-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCc1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncc(N3C(=O)c4ccccc4C3=O)cc2Br)c2c1[C@@]1(C)C[C@H]1C2(F)F
InChIInChI=1S/C32H24BrF4N5O3/c1-15-26-28(32(36,37)24-12-31(24,26)2)41(40-15)14-25(43)39-23(9-16-7-17(34)10-18(35)8-16)27-22(33)11-19(13-38-27)42-29(44)20-5-3-4-6-21(20)30(42)45/h3-8,10-11,13,23-24H,9,12,14H2,1-2H3,(H,39,43)/t23-,24+,31-/m0/s1
InChIKeyGPSXHAVZJQMQHK-JLELKNTQSA-N
XLogP5.91
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-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-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 90290156) is N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-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-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-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-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cc1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncc(N3C(=O)c4ccccc4C3=O)cc2Br)c2c1[C@@]1(C)C[C@H]1C2(F)F.
What is the InChIKey of N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is GPSXHAVZJQMQHK-JLELKNTQSA-N. The full InChI is InChI=1S/C32H24BrF4N5O3/c1-15-26-28(32(36,37)24-12-31(24,26)2)41(40-15)14-25(43)39-23(9-16-7-17(34)10-18(35)8-16)27-22(33)11-19(13-38-27)42-29(44)20-5-3-4-6-21(20)30(42)45/h3-8,10-11,13,23-24H,9,12,14H2,1-2H3,(H,39,43)/t23-,24+,31-/m0/s1.
What are the key properties of N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 682.47 g/mol, XLogP of 5.91, 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-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-2,9-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 90290156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).