2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide

C20H22FN7O2 — CID 139365620

IUPAC2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)C(F)C1
InChIInChI=1S/C20H22FN7O2/c1-11(2)23-18(29)10-30-14-4-5-15(16(21)8-14)19-25-20(28-27-19)24-13-3-6-17-12(7-13)9-22-26-17/h3-7,9,11,16H,8,10H2,1-2H3,(H,22,26)(H,23,29)(H2,24,25,27,28)
InChIKeyXSVDSRCTENJGAU-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.97
Rot. Bonds7

About 2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide

2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide (PubChem CID 139365620) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide
PubChem CID139365620
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)C(F)C1
InChIInChI=1S/C20H22FN7O2/c1-11(2)23-18(29)10-30-14-4-5-15(16(21)8-14)19-25-20(28-27-19)24-13-3-6-17-12(7-13)9-22-26-17/h3-7,9,11,16H,8,10H2,1-2H3,(H,22,26)(H,23,29)(H2,24,25,27,28)
InChIKeyXSVDSRCTENJGAU-UHFFFAOYSA-N
XLogP2.97
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide?
The IUPAC name of 2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide (CID 139365620) is 2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide?
The canonical SMILES for 2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide is CC(C)NC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)C(F)C1.
What is the InChIKey of 2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide?
The InChIKey is XSVDSRCTENJGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-11(2)23-18(29)10-30-14-4-5-15(16(21)8-14)19-25-20(28-27-19)24-13-3-6-17-12(7-13)9-22-26-17/h3-7,9,11,16H,8,10H2,1-2H3,(H,22,26)(H,23,29)(H2,24,25,27,28).
What are the key properties of 2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide?
2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide has a molecular weight of 411.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-propan-2-ylacetamide is sourced from PubChem (CID 139365620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).