1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C40H46F4N10O4S2 — CID 161271456

IUPAC1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1C(F)(F)CCC2.NS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1C(F)(F)CCC2
InChIInChI=1S/2C20H23F2N5O2S/c2*21-20(22)8-3-9-27-18(20)16(11-24-27)30(23,29)26-19(28)25-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h2*10-11H,1-9H2,(H3,23,25,26,28,29)
InChIKeyVDWHIXGANCYYDZ-UHFFFAOYSA-N
MW871.00 g/mol
LogP7.36
Rot. Bonds4

About 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 161271456) has the molecular formula C40H46F4N10O4S2 and a molecular weight of 871.00 g/mol. Its IUPAC name is 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID161271456
Molecular FormulaC40H46F4N10O4S2
Molecular Weight871.00 g/mol
Exact Mass870.31
IUPAC Name1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1C(F)(F)CCC2.NS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1C(F)(F)CCC2
InChIInChI=1S/2C20H23F2N5O2S/c2*21-20(22)8-3-9-27-18(20)16(11-24-27)30(23,29)26-19(28)25-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h2*10-11H,1-9H2,(H3,23,25,26,28,29)
InChIKeyVDWHIXGANCYYDZ-UHFFFAOYSA-N
XLogP7.36
TPSA204.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.00
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 161271456) is 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is NS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1C(F)(F)CCC2.NS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1C(F)(F)CCC2.
What is the InChIKey of 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is VDWHIXGANCYYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H23F2N5O2S/c2*21-20(22)8-3-9-27-18(20)16(11-24-27)30(23,29)26-19(28)25-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h2*10-11H,1-9H2,(H3,23,25,26,28,29).
What are the key properties of 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 871.00 g/mol, XLogP of 7.36, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 161271456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).