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

C38H27F8N7O2 — CID 118955205

IUPAC2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide
SMILESCc1cc(C#Cc2ncc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1
InChIInChI=1S/C38H27F8N7O2/c1-19-10-20(6-9-47-19)2-5-29-48-17-27(22-3-4-23-16-49-36(55)26(23)14-22)32(51-29)28(13-21-11-24(39)15-25(40)12-21)50-30(54)18-53-34-31(33(52-53)35(41)42)37(43,44)7-8-38(34,45)46/h3-4,6,9-12,14-15,17,28,35H,7-8,13,16,18H2,1H3,(H,49,55)(H,50,54)/t28-/m0/s1
InChIKeyUPLUMSACYMZCAC-NDEPHWFRSA-N
MW765.67 g/mol
LogP6.98
Rot. Bonds8

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

2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide (PubChem CID 118955205) has the molecular formula C38H27F8N7O2 and a molecular weight of 765.67 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide
PubChem CID118955205
Molecular FormulaC38H27F8N7O2
Molecular Weight765.67 g/mol
Exact Mass765.21
IUPAC Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide
SMILESCc1cc(C#Cc2ncc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1
InChIInChI=1S/C38H27F8N7O2/c1-19-10-20(6-9-47-19)2-5-29-48-17-27(22-3-4-23-16-49-36(55)26(23)14-22)32(51-29)28(13-21-11-24(39)15-25(40)12-21)50-30(54)18-53-34-31(33(52-53)35(41)42)37(43,44)7-8-38(34,45)46/h3-4,6,9-12,14-15,17,28,35H,7-8,13,16,18H2,1H3,(H,49,55)(H,50,54)/t28-/m0/s1
InChIKeyUPLUMSACYMZCAC-NDEPHWFRSA-N
XLogP6.98
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.67
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide (CID 118955205) is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide is Cc1cc(C#Cc2ncc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1.
What is the InChIKey of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide?
The InChIKey is UPLUMSACYMZCAC-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H27F8N7O2/c1-19-10-20(6-9-47-19)2-5-29-48-17-27(22-3-4-23-16-49-36(55)26(23)14-22)32(51-29)28(13-21-11-24(39)15-25(40)12-21)50-30(54)18-53-34-31(33(52-53)35(41)42)37(43,44)7-8-38(34,45)46/h3-4,6,9-12,14-15,17,28,35H,7-8,13,16,18H2,1H3,(H,49,55)(H,50,54)/t28-/m0/s1.
What are the key properties of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide?
2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide has a molecular weight of 765.67 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-[2-(2-methyl-4-pyridinyl)ethynyl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 118955205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).