N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

C39H28F8N6O3 — CID 78320136

IUPACN-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(-c2ccc3c(c2)C(=O)NC3)ccc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C39H28F8N6O3/c40-23-9-18(10-24(41)14-23)11-29(50-30(54)17-53-34-31(33(52-53)35(42)43)38(44,45)7-8-39(34,46)47)32-25(19-1-3-21-15-48-36(55)26(21)12-19)5-6-28(51-32)20-2-4-22-16-49-37(56)27(22)13-20/h1-6,9-10,12-14,29,35H,7-8,11,15-17H2,(H,48,55)(H,49,56)(H,50,54)/t29-/m0/s1
InChIKeyKITFLSAFWYUKMD-LJAQVGFWSA-N
MW780.68 g/mol
LogP7.39
Rot. Bonds9

About N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 78320136) has the molecular formula C39H28F8N6O3 and a molecular weight of 780.68 g/mol. Its IUPAC name is N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
PubChem CID78320136
Molecular FormulaC39H28F8N6O3
Molecular Weight780.68 g/mol
Exact Mass780.21
IUPAC NameN-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(-c2ccc3c(c2)C(=O)NC3)ccc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C39H28F8N6O3/c40-23-9-18(10-24(41)14-23)11-29(50-30(54)17-53-34-31(33(52-53)35(42)43)38(44,45)7-8-39(34,46)47)32-25(19-1-3-21-15-48-36(55)26(21)12-19)5-6-28(51-32)20-2-4-22-16-49-37(56)27(22)13-20/h1-6,9-10,12-14,29,35H,7-8,11,15-17H2,(H,48,55)(H,49,56)(H,50,54)/t29-/m0/s1
InChIKeyKITFLSAFWYUKMD-LJAQVGFWSA-N
XLogP7.39
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.68
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 78320136) is N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(-c2ccc3c(c2)C(=O)NC3)ccc1-c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The InChIKey is KITFLSAFWYUKMD-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H28F8N6O3/c40-23-9-18(10-24(41)14-23)11-29(50-30(54)17-53-34-31(33(52-53)35(42)43)38(44,45)7-8-39(34,46)47)32-25(19-1-3-21-15-48-36(55)26(21)12-19)5-6-28(51-32)20-2-4-22-16-49-37(56)27(22)13-20/h1-6,9-10,12-14,29,35H,7-8,11,15-17H2,(H,48,55)(H,49,56)(H,50,54)/t29-/m0/s1.
What are the key properties of N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 780.68 g/mol, XLogP of 7.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3,6-bis(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 78320136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).