1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H19F3N8O2 — CID 57386679

IUPAC1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC(c1ccco1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C25H19F3N8O2/c26-25(27,28)15-31-24(37)34-19-4-1-3-16(9-19)21-13-30-23-10-17(11-33-36(21)23)18-12-32-35(14-18)20(6-7-29)22-5-2-8-38-22/h1-5,8-14,20H,6,15H2,(H2,31,34,37)
InChIKeyKCMQCWYVIAWAHK-UHFFFAOYSA-N
MW520.48 g/mol
LogP5.04
Rot. Bonds7

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

1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57386679) has the molecular formula C25H19F3N8O2 and a molecular weight of 520.48 g/mol. Its IUPAC name is 1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57386679
Molecular FormulaC25H19F3N8O2
Molecular Weight520.48 g/mol
Exact Mass520.16
IUPAC Name1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC(c1ccco1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C25H19F3N8O2/c26-25(27,28)15-31-24(37)34-19-4-1-3-16(9-19)21-13-30-23-10-17(11-33-36(21)23)18-12-32-35(14-18)20(6-7-29)22-5-2-8-38-22/h1-5,8-14,20H,6,15H2,(H2,31,34,37)
InChIKeyKCMQCWYVIAWAHK-UHFFFAOYSA-N
XLogP5.04
TPSA126.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]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-[1-[2-cyano-1-(furan-2-yl)ethyl]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-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57386679) is 1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]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-[2-cyano-1-(furan-2-yl)ethyl]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-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC(c1ccco1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of 1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KCMQCWYVIAWAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N8O2/c26-25(27,28)15-31-24(37)34-19-4-1-3-16(9-19)21-13-30-23-10-17(11-33-36(21)23)18-12-32-35(14-18)20(6-7-29)22-5-2-8-38-22/h1-5,8-14,20H,6,15H2,(H2,31,34,37).
What are the key properties of 1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 520.48 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[2-cyano-1-(furan-2-yl)ethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57386679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).