6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one

C25H27F3N4O2 — CID 143463096

IUPAC6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCOc1cccc(-c2cc(NC(C)C)c(=O)n(-c3cc(N4CCCC4)ccc3C(F)(F)F)n2)c1
InChIInChI=1S/C25H27F3N4O2/c1-16(2)29-22-15-21(17-7-6-8-19(13-17)34-3)30-32(24(22)33)23-14-18(31-11-4-5-12-31)9-10-20(23)25(26,27)28/h6-10,13-16,29H,4-5,11-12H2,1-3H3
InChIKeyNDWQVVMSFPTSPD-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.35
Rot. Bonds6

About 6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one

6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 143463096) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID143463096
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCOc1cccc(-c2cc(NC(C)C)c(=O)n(-c3cc(N4CCCC4)ccc3C(F)(F)F)n2)c1
InChIInChI=1S/C25H27F3N4O2/c1-16(2)29-22-15-21(17-7-6-8-19(13-17)34-3)30-32(24(22)33)23-14-18(31-11-4-5-12-31)9-10-20(23)25(26,27)28/h6-10,13-16,29H,4-5,11-12H2,1-3H3
InChIKeyNDWQVVMSFPTSPD-UHFFFAOYSA-N
XLogP5.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one (CID 143463096) is 6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one is COc1cccc(-c2cc(NC(C)C)c(=O)n(-c3cc(N4CCCC4)ccc3C(F)(F)F)n2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is NDWQVVMSFPTSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-16(2)29-22-15-21(17-7-6-8-19(13-17)34-3)30-32(24(22)33)23-14-18(31-11-4-5-12-31)9-10-20(23)25(26,27)28/h6-10,13-16,29H,4-5,11-12H2,1-3H3.
What are the key properties of 6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one?
6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 472.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 143463096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).