4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide

C20H19ClF3N5O2 — CID 87110487

IUPAC4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1C1(c2cnc3c(NCCC(F)(F)F)cc(Cl)nn23)CC1
InChIInChI=1S/C20H19ClF3N5O2/c1-31-14-8-11(17(25)30)2-3-12(14)19(4-5-19)15-10-27-18-13(9-16(21)28-29(15)18)26-7-6-20(22,23)24/h2-3,8-10,26H,4-7H2,1H3,(H2,25,30)
InChIKeyMATYJZYTDUOBRU-UHFFFAOYSA-N
MW453.85 g/mol
LogP3.93
Rot. Bonds7

About 4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide

4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide (PubChem CID 87110487) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is 4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide
PubChem CID87110487
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Name4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1C1(c2cnc3c(NCCC(F)(F)F)cc(Cl)nn23)CC1
InChIInChI=1S/C20H19ClF3N5O2/c1-31-14-8-11(17(25)30)2-3-12(14)19(4-5-19)15-10-27-18-13(9-16(21)28-29(15)18)26-7-6-20(22,23)24/h2-3,8-10,26H,4-7H2,1H3,(H2,25,30)
InChIKeyMATYJZYTDUOBRU-UHFFFAOYSA-N
XLogP3.93
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide?
The IUPAC name of 4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide (CID 87110487) is 4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide?
The canonical SMILES for 4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide is COc1cc(C(N)=O)ccc1C1(c2cnc3c(NCCC(F)(F)F)cc(Cl)nn23)CC1.
What is the InChIKey of 4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide?
The InChIKey is MATYJZYTDUOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c1-31-14-8-11(17(25)30)2-3-12(14)19(4-5-19)15-10-27-18-13(9-16(21)28-29(15)18)26-7-6-20(22,23)24/h2-3,8-10,26H,4-7H2,1H3,(H2,25,30).
What are the key properties of 4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide?
4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide has a molecular weight of 453.85 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide is sourced from PubChem (CID 87110487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).