[5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate

C32H24F9N5O4 — CID 90281238

IUPAC[5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(F)c(C(N)=O)c2)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1
InChIInChI=1S/C32H24F9N5O4/c1-14(47)50-24-5-3-19(16-2-4-21(35)20(11-16)30(42)49)26(44-24)22(10-15-8-17(33)12-18(34)9-15)43-23(48)13-46-28-25(27(45-46)29(36)37)31(38,39)6-7-32(28,40)41/h2-5,8-9,11-12,22,29H,6-7,10,13H2,1H3,(H2,42,49)(H,43,48)
InChIKeyUISXANBLVWCQPQ-UHFFFAOYSA-N
MW713.56 g/mol
LogP6.40
Rot. Bonds10

About [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate

[5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate (PubChem CID 90281238) has the molecular formula C32H24F9N5O4 and a molecular weight of 713.56 g/mol. Its IUPAC name is [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate.

Molecular Properties

Compound Name[5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate
PubChem CID90281238
Molecular FormulaC32H24F9N5O4
Molecular Weight713.56 g/mol
Exact Mass713.17
IUPAC Name[5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(F)c(C(N)=O)c2)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1
InChIInChI=1S/C32H24F9N5O4/c1-14(47)50-24-5-3-19(16-2-4-21(35)20(11-16)30(42)49)26(44-24)22(10-15-8-17(33)12-18(34)9-15)43-23(48)13-46-28-25(27(45-46)29(36)37)31(38,39)6-7-32(28,40)41/h2-5,8-9,11-12,22,29H,6-7,10,13H2,1H3,(H2,42,49)(H,43,48)
InChIKeyUISXANBLVWCQPQ-UHFFFAOYSA-N
XLogP6.40
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.56
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate?
The IUPAC name of [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate (CID 90281238) is [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate.
What is the SMILES notation for [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate?
The canonical SMILES for [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate is CC(=O)Oc1ccc(-c2ccc(F)c(C(N)=O)c2)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1.
What is the InChIKey of [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate?
The InChIKey is UISXANBLVWCQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F9N5O4/c1-14(47)50-24-5-3-19(16-2-4-21(35)20(11-16)30(42)49)26(44-24)22(10-15-8-17(33)12-18(34)9-15)43-23(48)13-46-28-25(27(45-46)29(36)37)31(38,39)6-7-32(28,40)41/h2-5,8-9,11-12,22,29H,6-7,10,13H2,1H3,(H2,42,49)(H,43,48).
What are the key properties of [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate?
[5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate has a molecular weight of 713.56 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-carbamoyl-4-fluorophenyl)-6-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl] acetate is sourced from PubChem (CID 90281238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).