5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide

C22H21F3N4O3 — CID 24865103

IUPAC5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide
SMILESCC(C)(F)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)N[C@H]3CCNC3=O)cc21
InChIInChI=1S/C22H21F3N4O3/c1-22(2,25)11-29-17-9-14(20(30)28-16-5-6-26-21(16)31)19(7-12(17)10-27-29)32-18-4-3-13(23)8-15(18)24/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,26,31)(H,28,30)/t16-/m0/s1
InChIKeyLKTVIYJOEXAAED-INIZCTEOSA-N
MW446.43 g/mol
LogP3.47
Rot. Bonds6

About 5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide

5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide (PubChem CID 24865103) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide
PubChem CID24865103
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide
SMILESCC(C)(F)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)N[C@H]3CCNC3=O)cc21
InChIInChI=1S/C22H21F3N4O3/c1-22(2,25)11-29-17-9-14(20(30)28-16-5-6-26-21(16)31)19(7-12(17)10-27-29)32-18-4-3-13(23)8-15(18)24/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,26,31)(H,28,30)/t16-/m0/s1
InChIKeyLKTVIYJOEXAAED-INIZCTEOSA-N
XLogP3.47
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide?
The IUPAC name of 5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide (CID 24865103) is 5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide.
What is the SMILES notation for 5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide?
The canonical SMILES for 5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide is CC(C)(F)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)N[C@H]3CCNC3=O)cc21.
What is the InChIKey of 5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide?
The InChIKey is LKTVIYJOEXAAED-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-22(2,25)11-29-17-9-14(20(30)28-16-5-6-26-21(16)31)19(7-12(17)10-27-29)32-18-4-3-13(23)8-15(18)24/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,26,31)(H,28,30)/t16-/m0/s1.
What are the key properties of 5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide?
5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 24865103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).