5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide

C36H32F9N7O4 — CID 90281363

IUPAC5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cnc(N3CCC4(CC3)OCCO4)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C36H32F9N7O4/c37-20-11-18(12-21(38)15-20)13-25(48-26(53)17-52-30-27(29(50-52)31(40)41)35(42,43)3-4-36(30,44)45)28-23(19-1-2-24(39)22(14-19)32(46)54)16-47-33(49-28)51-7-5-34(6-8-51)55-9-10-56-34/h1-2,11-12,14-16,25,31H,3-10,13,17H2,(H2,46,54)(H,48,53)/t25-/m0/s1
InChIKeyGQLQGTPXMGCPNU-VWLOTQADSA-N
MW797.68 g/mol
LogP6.21
Rot. Bonds10

About 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide

5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 90281363) has the molecular formula C36H32F9N7O4 and a molecular weight of 797.68 g/mol. Its IUPAC name is 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID90281363
Molecular FormulaC36H32F9N7O4
Molecular Weight797.68 g/mol
Exact Mass797.24
IUPAC Name5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cnc(N3CCC4(CC3)OCCO4)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C36H32F9N7O4/c37-20-11-18(12-21(38)15-20)13-25(48-26(53)17-52-30-27(29(50-52)31(40)41)35(42,43)3-4-36(30,44)45)28-23(19-1-2-24(39)22(14-19)32(46)54)16-47-33(49-28)51-7-5-34(6-8-51)55-9-10-56-34/h1-2,11-12,14-16,25,31H,3-10,13,17H2,(H2,46,54)(H,48,53)/t25-/m0/s1
InChIKeyGQLQGTPXMGCPNU-VWLOTQADSA-N
XLogP6.21
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.68
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide (CID 90281363) is 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cnc(N3CCC4(CC3)OCCO4)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F.
What is the InChIKey of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is GQLQGTPXMGCPNU-VWLOTQADSA-N. The full InChI is InChI=1S/C36H32F9N7O4/c37-20-11-18(12-21(38)15-20)13-25(48-26(53)17-52-30-27(29(50-52)31(40)41)35(42,43)3-4-36(30,44)45)28-23(19-1-2-24(39)22(14-19)32(46)54)16-47-33(49-28)51-7-5-34(6-8-51)55-9-10-56-34/h1-2,11-12,14-16,25,31H,3-10,13,17H2,(H2,46,54)(H,48,53)/t25-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide?
5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 797.68 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 90281363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).