3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C26H30FN5O4 — CID 145427318

IUPAC3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCC(C)(F)Oc1ccc(-n2nc(Nc3cccn(CCNC4COC4)c3=O)c3c(c2=O)CCC3)cc1
InChIInChI=1S/C26H30FN5O4/c1-26(2,27)36-19-10-8-18(9-11-19)32-24(33)21-6-3-5-20(21)23(30-32)29-22-7-4-13-31(25(22)34)14-12-28-17-15-35-16-17/h4,7-11,13,17,28H,3,5-6,12,14-16H2,1-2H3,(H,29,30)
InChIKeyHQJQDCHIGFEELA-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.70
Rot. Bonds9

About 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 145427318) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID145427318
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCC(C)(F)Oc1ccc(-n2nc(Nc3cccn(CCNC4COC4)c3=O)c3c(c2=O)CCC3)cc1
InChIInChI=1S/C26H30FN5O4/c1-26(2,27)36-19-10-8-18(9-11-19)32-24(33)21-6-3-5-20(21)23(30-32)29-22-7-4-13-31(25(22)34)14-12-28-17-15-35-16-17/h4,7-11,13,17,28H,3,5-6,12,14-16H2,1-2H3,(H,29,30)
InChIKeyHQJQDCHIGFEELA-UHFFFAOYSA-N
XLogP2.70
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 145427318) is 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is CC(C)(F)Oc1ccc(-n2nc(Nc3cccn(CCNC4COC4)c3=O)c3c(c2=O)CCC3)cc1.
What is the InChIKey of 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is HQJQDCHIGFEELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-26(2,27)36-19-10-8-18(9-11-19)32-24(33)21-6-3-5-20(21)23(30-32)29-22-7-4-13-31(25(22)34)14-12-28-17-15-35-16-17/h4,7-11,13,17,28H,3,5-6,12,14-16H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 495.56 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 145427318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).