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

C25H23F5N8O2 — CID 57385130

IUPAC1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CCC(F)(F)C1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C25H23F5N8O2/c1-15(22(39)36-6-5-24(26,27)14-36)37-12-18(10-33-37)17-8-21-31-11-20(38(21)34-9-17)16-3-2-4-19(7-16)35-23(40)32-13-25(28,29)30/h2-4,7-12,15H,5-6,13-14H2,1H3,(H2,32,35,40)
InChIKeyUXDIXKYFTGYARJ-UHFFFAOYSA-N
MW562.50 g/mol
LogP4.37
Rot. Bonds6

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

1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385130) has the molecular formula C25H23F5N8O2 and a molecular weight of 562.50 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57385130
Molecular FormulaC25H23F5N8O2
Molecular Weight562.50 g/mol
Exact Mass562.19
IUPAC Name1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CCC(F)(F)C1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C25H23F5N8O2/c1-15(22(39)36-6-5-24(26,27)14-36)37-12-18(10-33-37)17-8-21-31-11-20(38(21)34-9-17)16-3-2-4-19(7-16)35-23(40)32-13-25(28,29)30/h2-4,7-12,15H,5-6,13-14H2,1H3,(H2,32,35,40)
InChIKeyUXDIXKYFTGYARJ-UHFFFAOYSA-N
XLogP4.37
TPSA109.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385130) is 1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(C(=O)N1CCC(F)(F)C1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of 1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UXDIXKYFTGYARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N8O2/c1-15(22(39)36-6-5-24(26,27)14-36)37-12-18(10-33-37)17-8-21-31-11-20(38(21)34-9-17)16-3-2-4-19(7-16)35-23(40)32-13-25(28,29)30/h2-4,7-12,15H,5-6,13-14H2,1H3,(H2,32,35,40).
What are the key properties of 1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 562.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57385130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).