[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C20H17F3N4O2S — CID 67061867

IUPAC[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C20H17F3N4O2S/c21-20(22,23)13-3-5-27(10-13)19(28)18-26-17-14-2-1-11(12-8-24-25-9-12)7-15(14)29-6-4-16(17)30-18/h1-2,7-9,13H,3-6,10H2,(H,24,25)
InChIKeyQZNGHKQADWQAMV-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.16
Rot. Bonds2

About [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 67061867) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID67061867
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Name[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C20H17F3N4O2S/c21-20(22,23)13-3-5-27(10-13)19(28)18-26-17-14-2-1-11(12-8-24-25-9-12)7-15(14)29-6-4-16(17)30-18/h1-2,7-9,13H,3-6,10H2,(H,24,25)
InChIKeyQZNGHKQADWQAMV-UHFFFAOYSA-N
XLogP4.16
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 67061867) is [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCC(C(F)(F)F)C1.
What is the InChIKey of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QZNGHKQADWQAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c21-20(22,23)13-3-5-27(10-13)19(28)18-26-17-14-2-1-11(12-8-24-25-9-12)7-15(14)29-6-4-16(17)30-18/h1-2,7-9,13H,3-6,10H2,(H,24,25).
What are the key properties of [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 434.44 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67061867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).