1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one

C18H19F4N5O — CID 15951701

IUPAC1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
SMILESO=C1CC(C=C(F)F)CN1Cc1c(C2CC2)nc2ccc(NCC(F)F)nn12
InChIInChI=1S/C18H19F4N5O/c19-13(20)5-10-6-17(28)26(8-10)9-12-18(11-1-2-11)24-16-4-3-15(25-27(12)16)23-7-14(21)22/h3-5,10-11,14H,1-2,6-9H2,(H,23,25)
InChIKeyDYJIWEZYFKMLQS-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.41
Rot. Bonds7

About 1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one

1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one (PubChem CID 15951701) has the molecular formula C18H19F4N5O and a molecular weight of 397.38 g/mol. Its IUPAC name is 1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
PubChem CID15951701
Molecular FormulaC18H19F4N5O
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
SMILESO=C1CC(C=C(F)F)CN1Cc1c(C2CC2)nc2ccc(NCC(F)F)nn12
InChIInChI=1S/C18H19F4N5O/c19-13(20)5-10-6-17(28)26(8-10)9-12-18(11-1-2-11)24-16-4-3-15(25-27(12)16)23-7-14(21)22/h3-5,10-11,14H,1-2,6-9H2,(H,23,25)
InChIKeyDYJIWEZYFKMLQS-UHFFFAOYSA-N
XLogP3.41
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one?
The IUPAC name of 1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one (CID 15951701) is 1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one?
The canonical SMILES for 1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one is O=C1CC(C=C(F)F)CN1Cc1c(C2CC2)nc2ccc(NCC(F)F)nn12.
What is the InChIKey of 1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one?
The InChIKey is DYJIWEZYFKMLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O/c19-13(20)5-10-6-17(28)26(8-10)9-12-18(11-1-2-11)24-16-4-3-15(25-27(12)16)23-7-14(21)22/h3-5,10-11,14H,1-2,6-9H2,(H,23,25).
What are the key properties of 1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one?
1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one has a molecular weight of 397.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one is sourced from PubChem (CID 15951701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).