2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid

C23H23F5N4O4 — CID 117072741

IUPAC2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCC(Nc2ccc3[nH]ncc3c2)CC1)C(O)c1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N4O2.C2HF3O2/c22-13-1-7-17(18(23)10-13)20(28)21(29)26-15-4-2-14(3-5-15)25-16-6-8-19-12(9-16)11-24-27-19;3-2(4,5)1(6)7/h1,6-11,14-15,20,25,28H,2-5H2,(H,24,27)(H,26,29);(H,6,7)
InChIKeyGABGZWMKNAULAE-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.05
Rot. Bonds5

About 2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid

2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117072741) has the molecular formula C23H23F5N4O4 and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID117072741
Molecular FormulaC23H23F5N4O4
Molecular Weight514.45 g/mol
Exact Mass514.16
IUPAC Name2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCC(Nc2ccc3[nH]ncc3c2)CC1)C(O)c1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N4O2.C2HF3O2/c22-13-1-7-17(18(23)10-13)20(28)21(29)26-15-4-2-14(3-5-15)25-16-6-8-19-12(9-16)11-24-27-19;3-2(4,5)1(6)7/h1,6-11,14-15,20,25,28H,2-5H2,(H,24,27)(H,26,29);(H,6,7)
InChIKeyGABGZWMKNAULAE-UHFFFAOYSA-N
XLogP4.05
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid (CID 117072741) is 2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid is O=C(NC1CCC(Nc2ccc3[nH]ncc3c2)CC1)C(O)c1ccc(F)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GABGZWMKNAULAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2.C2HF3O2/c22-13-1-7-17(18(23)10-13)20(28)21(29)26-15-4-2-14(3-5-15)25-16-6-8-19-12(9-16)11-24-27-19;3-2(4,5)1(6)7/h1,6-11,14-15,20,25,28H,2-5H2,(H,24,27)(H,26,29);(H,6,7).
What are the key properties of 2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-2-hydroxy-N-[4-(1H-indazol-5-ylamino)cyclohexyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117072741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).