4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C20H29F2N3O3 — CID 143799740

IUPAC4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@H]1C(Nc2cnn(C3CCCCO3)c(=O)c2OC(F)F)CC2CC1C2(C)C
InChIInChI=1S/C20H29F2N3O3/c1-11-13-8-12(20(13,2)3)9-14(11)24-15-10-23-25(16-6-4-5-7-27-16)18(26)17(15)28-19(21)22/h10-14,16,19,24H,4-9H2,1-3H3/t11-,12?,13?,14?,16?/m1/s1
InChIKeyRVSMRTICAJQQSS-UWJCENJNSA-N
MW397.47 g/mol
LogP4.03
Rot. Bonds5

About 4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 143799740) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
PubChem CID143799740
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@H]1C(Nc2cnn(C3CCCCO3)c(=O)c2OC(F)F)CC2CC1C2(C)C
InChIInChI=1S/C20H29F2N3O3/c1-11-13-8-12(20(13,2)3)9-14(11)24-15-10-23-25(16-6-4-5-7-27-16)18(26)17(15)28-19(21)22/h10-14,16,19,24H,4-9H2,1-3H3/t11-,12?,13?,14?,16?/m1/s1
InChIKeyRVSMRTICAJQQSS-UWJCENJNSA-N
XLogP4.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The IUPAC name of 4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 143799740) is 4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The canonical SMILES for 4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is C[C@H]1C(Nc2cnn(C3CCCCO3)c(=O)c2OC(F)F)CC2CC1C2(C)C.
What is the InChIKey of 4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The InChIKey is RVSMRTICAJQQSS-UWJCENJNSA-N. The full InChI is InChI=1S/C20H29F2N3O3/c1-11-13-8-12(20(13,2)3)9-14(11)24-15-10-23-25(16-6-4-5-7-27-16)18(26)17(15)28-19(21)22/h10-14,16,19,24H,4-9H2,1-3H3/t11-,12?,13?,14?,16?/m1/s1.
What are the key properties of 4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 397.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 143799740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).