1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea

C20H22F3N5O2 — CID 46890522

IUPAC1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)COc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C20H22F3N5O2/c1-19(2,3)11-30-17-12(7-8-16(27-17)20(21,22)23)9-24-18(29)26-14-5-4-6-15-13(14)10-25-28-15/h4-8,10H,9,11H2,1-3H3,(H,25,28)(H2,24,26,29)
InChIKeyCDOPZZJFMUYVKP-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.72
Rot. Bonds5

About 1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 46890522) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID46890522
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)COc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C20H22F3N5O2/c1-19(2,3)11-30-17-12(7-8-16(27-17)20(21,22)23)9-24-18(29)26-14-5-4-6-15-13(14)10-25-28-15/h4-8,10H,9,11H2,1-3H3,(H,25,28)(H2,24,26,29)
InChIKeyCDOPZZJFMUYVKP-UHFFFAOYSA-N
XLogP4.72
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea (CID 46890522) is 1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea is CC(C)(C)COc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is CDOPZZJFMUYVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-19(2,3)11-30-17-12(7-8-16(27-17)20(21,22)23)9-24-18(29)26-14-5-4-6-15-13(14)10-25-28-15/h4-8,10H,9,11H2,1-3H3,(H,25,28)(H2,24,26,29).
What are the key properties of 1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 421.42 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 46890522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).