1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one

C21H24F2N4O2 — CID 160548346

IUPAC1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one
SMILESCc1cc(OC2CC(F)(F)C2)cc(CC(=O)Cc2ccc(C3CCNC3)nn2)n1
InChIInChI=1S/C21H24F2N4O2/c1-13-6-18(29-19-10-21(22,23)11-19)9-16(25-13)8-17(28)7-15-2-3-20(27-26-15)14-4-5-24-12-14/h2-3,6,9,14,19,24H,4-5,7-8,10-12H2,1H3
InChIKeyYSVHUQVDKTWCCF-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.79
Rot. Bonds7

About 1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one

1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one (PubChem CID 160548346) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one
PubChem CID160548346
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one
SMILESCc1cc(OC2CC(F)(F)C2)cc(CC(=O)Cc2ccc(C3CCNC3)nn2)n1
InChIInChI=1S/C21H24F2N4O2/c1-13-6-18(29-19-10-21(22,23)11-19)9-16(25-13)8-17(28)7-15-2-3-20(27-26-15)14-4-5-24-12-14/h2-3,6,9,14,19,24H,4-5,7-8,10-12H2,1H3
InChIKeyYSVHUQVDKTWCCF-UHFFFAOYSA-N
XLogP2.79
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one?
The IUPAC name of 1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one (CID 160548346) is 1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one.
What is the SMILES notation for 1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one?
The canonical SMILES for 1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one is Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)Cc2ccc(C3CCNC3)nn2)n1.
What is the InChIKey of 1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one?
The InChIKey is YSVHUQVDKTWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-13-6-18(29-19-10-21(22,23)11-19)9-16(25-13)8-17(28)7-15-2-3-20(27-26-15)14-4-5-24-12-14/h2-3,6,9,14,19,24H,4-5,7-8,10-12H2,1H3.
What are the key properties of 1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one?
1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one has a molecular weight of 402.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one is sourced from PubChem (CID 160548346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).