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

C22H22F2N4O4 — CID 24865102

IUPAC5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide
SMILESCC(C)(O)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)N[C@H]3CCNC3=O)cc21
InChIInChI=1S/C22H22F2N4O4/c1-22(2,31)11-28-17-9-14(20(29)27-16-5-6-25-21(16)30)19(7-12(17)10-26-28)32-18-4-3-13(23)8-15(18)24/h3-4,7-10,16,31H,5-6,11H2,1-2H3,(H,25,30)(H,27,29)/t16-/m0/s1
InChIKeyJHTCVKZDAHVQKG-INIZCTEOSA-N
MW444.44 g/mol
LogP2.50
Rot. Bonds6

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

5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide (PubChem CID 24865102) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide
PubChem CID24865102
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide
SMILESCC(C)(O)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)N[C@H]3CCNC3=O)cc21
InChIInChI=1S/C22H22F2N4O4/c1-22(2,31)11-28-17-9-14(20(29)27-16-5-6-25-21(16)30)19(7-12(17)10-26-28)32-18-4-3-13(23)8-15(18)24/h3-4,7-10,16,31H,5-6,11H2,1-2H3,(H,25,30)(H,27,29)/t16-/m0/s1
InChIKeyJHTCVKZDAHVQKG-INIZCTEOSA-N
XLogP2.50
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide?
The IUPAC name of 5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide (CID 24865102) is 5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide.
What is the SMILES notation for 5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide?
The canonical SMILES for 5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide is CC(C)(O)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)N[C@H]3CCNC3=O)cc21.
What is the InChIKey of 5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide?
The InChIKey is JHTCVKZDAHVQKG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c1-22(2,31)11-28-17-9-14(20(29)27-16-5-6-25-21(16)30)19(7-12(17)10-26-28)32-18-4-3-13(23)8-15(18)24/h3-4,7-10,16,31H,5-6,11H2,1-2H3,(H,25,30)(H,27,29)/t16-/m0/s1.
What are the key properties of 5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide?
5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-[(3S)-2-oxopyrrolidin-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 24865102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).