1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C29H29F3N6O3 — CID 67980303

IUPAC1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CCC(O)CC1)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C29H29F3N6O3/c1-18(27(40)37-11-9-24(39)10-12-37)19-5-7-20(8-6-19)22-14-26-33-16-25(38(26)35-15-22)21-3-2-4-23(13-21)36-28(41)34-17-29(30,31)32/h2-8,13-16,18,24,39H,9-12,17H2,1H3,(H2,34,36,41)
InChIKeyWDHVKEWNZRBNJM-UHFFFAOYSA-N
MW566.58 g/mol
LogP4.83
Rot. Bonds6

About 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 67980303) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID67980303
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CCC(O)CC1)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C29H29F3N6O3/c1-18(27(40)37-11-9-24(39)10-12-37)19-5-7-20(8-6-19)22-14-26-33-16-25(38(26)35-15-22)21-3-2-4-23(13-21)36-28(41)34-17-29(30,31)32/h2-8,13-16,18,24,39H,9-12,17H2,1H3,(H2,34,36,41)
InChIKeyWDHVKEWNZRBNJM-UHFFFAOYSA-N
XLogP4.83
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 67980303) is 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(C(=O)N1CCC(O)CC1)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1.
What is the InChIKey of 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WDHVKEWNZRBNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-18(27(40)37-11-9-24(39)10-12-37)19-5-7-20(8-6-19)22-14-26-33-16-25(38(26)35-15-22)21-3-2-4-23(13-21)36-28(41)34-17-29(30,31)32/h2-8,13-16,18,24,39H,9-12,17H2,1H3,(H2,34,36,41).
What are the key properties of 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 566.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[4-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 67980303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).