1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

C17H20F4N6O2S — CID 167336959

IUPAC1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCCn1cc(F)c(S(N)(=O)=NC(=O)Nc2c3c(nc(C)c2C(F)(F)F)[C@H](C)CC3)n1
InChIInChI=1S/C17H20F4N6O2S/c1-4-27-7-11(18)15(25-27)30(22,29)26-16(28)24-14-10-6-5-8(2)13(10)23-9(3)12(14)17(19,20)21/h7-8H,4-6H2,1-3H3,(H3,22,23,24,26,28,29)/t8-,30?/m1/s1
InChIKeyBKSVVVLMMZGMDD-ZTPBERLHSA-N
MW448.45 g/mol
LogP3.75
Rot. Bonds3

About 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 167336959) has the molecular formula C17H20F4N6O2S and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID167336959
Molecular FormulaC17H20F4N6O2S
Molecular Weight448.45 g/mol
Exact Mass448.13
IUPAC Name1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCCn1cc(F)c(S(N)(=O)=NC(=O)Nc2c3c(nc(C)c2C(F)(F)F)[C@H](C)CC3)n1
InChIInChI=1S/C17H20F4N6O2S/c1-4-27-7-11(18)15(25-27)30(22,29)26-16(28)24-14-10-6-5-8(2)13(10)23-9(3)12(14)17(19,20)21/h7-8H,4-6H2,1-3H3,(H3,22,23,24,26,28,29)/t8-,30?/m1/s1
InChIKeyBKSVVVLMMZGMDD-ZTPBERLHSA-N
XLogP3.75
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The IUPAC name of 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 167336959) is 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.
What is the SMILES notation for 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The canonical SMILES for 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is CCn1cc(F)c(S(N)(=O)=NC(=O)Nc2c3c(nc(C)c2C(F)(F)F)[C@H](C)CC3)n1.
What is the InChIKey of 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is BKSVVVLMMZGMDD-ZTPBERLHSA-N. The full InChI is InChI=1S/C17H20F4N6O2S/c1-4-27-7-11(18)15(25-27)30(22,29)26-16(28)24-14-10-6-5-8(2)13(10)23-9(3)12(14)17(19,20)21/h7-8H,4-6H2,1-3H3,(H3,22,23,24,26,28,29)/t8-,30?/m1/s1.
What are the key properties of 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 448.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[(7R)-2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 167336959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).