4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one

C27H26F3N5O3 — CID 44512245

IUPAC4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one
SMILESCCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CC[C@H](O)C3)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C27H26F3N5O3/c1-3-32-23-12-22(17-8-16(2)9-18(10-17)25-13-31-15-38-25)33-35(26(23)37)24-11-19(34-7-6-20(36)14-34)4-5-21(24)27(28,29)30/h4-5,8-13,15,20,32,36H,3,6-7,14H2,1-2H3/t20-/m0/s1
InChIKeyVJHCDIFNXGQASW-FQEVSTJZSA-N
MW525.53 g/mol
LogP4.88
Rot. Bonds6

About 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one

4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one (PubChem CID 44512245) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one
PubChem CID44512245
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC Name4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one
SMILESCCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CC[C@H](O)C3)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C27H26F3N5O3/c1-3-32-23-12-22(17-8-16(2)9-18(10-17)25-13-31-15-38-25)33-35(26(23)37)24-11-19(34-7-6-20(36)14-34)4-5-21(24)27(28,29)30/h4-5,8-13,15,20,32,36H,3,6-7,14H2,1-2H3/t20-/m0/s1
InChIKeyVJHCDIFNXGQASW-FQEVSTJZSA-N
XLogP4.88
TPSA96.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one?
The IUPAC name of 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one (CID 44512245) is 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one is CCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CC[C@H](O)C3)ccc2C(F)(F)F)c1=O.
What is the InChIKey of 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one?
The InChIKey is VJHCDIFNXGQASW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-3-32-23-12-22(17-8-16(2)9-18(10-17)25-13-31-15-38-25)33-35(26(23)37)24-11-19(34-7-6-20(36)14-34)4-5-21(24)27(28,29)30/h4-5,8-13,15,20,32,36H,3,6-7,14H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one?
4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one has a molecular weight of 525.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one is sourced from PubChem (CID 44512245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).