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

C32H23F8N9O2 — CID 90281290

IUPAC2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(-n2cncn2)ncc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C32H23F8N9O2/c33-18-5-15(6-19(34)9-18)7-22(45-23(50)12-48-27-24(26(47-48)28(35)36)31(37,38)3-4-32(27,39)40)25-21(11-43-30(46-25)49-14-41-13-44-49)16-1-2-17-10-42-29(51)20(17)8-16/h1-2,5-6,8-9,11,13-14,22,28H,3-4,7,10,12H2,(H,42,51)(H,45,50)/t22-/m0/s1
InChIKeyPWVMCRRDKVRURY-QFIPXVFZSA-N
MW717.58 g/mol
LogP5.46
Rot. Bonds9

About 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]ethyl]acetamide (PubChem CID 90281290) has the molecular formula C32H23F8N9O2 and a molecular weight of 717.58 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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]ethyl]acetamide
PubChem CID90281290
Molecular FormulaC32H23F8N9O2
Molecular Weight717.58 g/mol
Exact Mass717.18
IUPAC Name2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(-n2cncn2)ncc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C32H23F8N9O2/c33-18-5-15(6-19(34)9-18)7-22(45-23(50)12-48-27-24(26(47-48)28(35)36)31(37,38)3-4-32(27,39)40)25-21(11-43-30(46-25)49-14-41-13-44-49)16-1-2-17-10-42-29(51)20(17)8-16/h1-2,5-6,8-9,11,13-14,22,28H,3-4,7,10,12H2,(H,42,51)(H,45,50)/t22-/m0/s1
InChIKeyPWVMCRRDKVRURY-QFIPXVFZSA-N
XLogP5.46
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]ethyl]acetamide (CID 90281290) is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(-n2cncn2)ncc1-c1ccc2c(c1)C(=O)NC2.
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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]ethyl]acetamide?
The InChIKey is PWVMCRRDKVRURY-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H23F8N9O2/c33-18-5-15(6-19(34)9-18)7-22(45-23(50)12-48-27-24(26(47-48)28(35)36)31(37,38)3-4-32(27,39)40)25-21(11-43-30(46-25)49-14-41-13-44-49)16-1-2-17-10-42-29(51)20(17)8-16/h1-2,5-6,8-9,11,13-14,22,28H,3-4,7,10,12H2,(H,42,51)(H,45,50)/t22-/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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]ethyl]acetamide has a molecular weight of 717.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 90281290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).