1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

C19H22F2N6O3S — CID 146618126

IUPAC1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1nn(C(F)F)c2c1CCCO2
InChIInChI=1S/C19H22F2N6O3S/c20-18(21)27-17-12(6-3-9-30-17)16(25-27)31(22,29)26-19(28)24-15-10-4-1-7-13(10)23-14-8-2-5-11(14)15/h18H,1-9H2,(H3,22,23,24,26,28,29)
InChIKeyAXZNDQRDAIGNKU-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.91
Rot. Bonds3

About 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (PubChem CID 146618126) has the molecular formula C19H22F2N6O3S and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.

Molecular Properties

Compound Name1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
PubChem CID146618126
Molecular FormulaC19H22F2N6O3S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Name1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1nn(C(F)F)c2c1CCCO2
InChIInChI=1S/C19H22F2N6O3S/c20-18(21)27-17-12(6-3-9-30-17)16(25-27)31(22,29)26-19(28)24-15-10-4-1-7-13(10)23-14-8-2-5-11(14)15/h18H,1-9H2,(H3,22,23,24,26,28,29)
InChIKeyAXZNDQRDAIGNKU-UHFFFAOYSA-N
XLogP2.91
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The IUPAC name of 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (CID 146618126) is 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.
What is the SMILES notation for 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The canonical SMILES for 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is NS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1nn(C(F)F)c2c1CCCO2.
What is the InChIKey of 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The InChIKey is AXZNDQRDAIGNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O3S/c20-18(21)27-17-12(6-3-9-30-17)16(25-27)31(22,29)26-19(28)24-15-10-4-1-7-13(10)23-14-8-2-5-11(14)15/h18H,1-9H2,(H3,22,23,24,26,28,29).
What are the key properties of 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea has a molecular weight of 452.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[1-(difluoromethyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is sourced from PubChem (CID 146618126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).