1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H24F3N7O2 — CID 44547745

IUPAC1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(OC5CCNCC5)nn4)ccn23)c1
InChIInChI=1S/C25H24F3N7O2/c26-25(27,28)15-31-24(36)32-18-3-1-2-17(12-18)21-14-30-22-13-16(8-11-35(21)22)20-4-5-23(34-33-20)37-19-6-9-29-10-7-19/h1-5,8,11-14,19,29H,6-7,9-10,15H2,(H2,31,32,36)
InChIKeyPHRHRITUXCQCKS-UHFFFAOYSA-N
MW511.51 g/mol
LogP4.27
Rot. Bonds6

About 1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44547745) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44547745
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(OC5CCNCC5)nn4)ccn23)c1
InChIInChI=1S/C25H24F3N7O2/c26-25(27,28)15-31-24(36)32-18-3-1-2-17(12-18)21-14-30-22-13-16(8-11-35(21)22)20-4-5-23(34-33-20)37-19-6-9-29-10-7-19/h1-5,8,11-14,19,29H,6-7,9-10,15H2,(H2,31,32,36)
InChIKeyPHRHRITUXCQCKS-UHFFFAOYSA-N
XLogP4.27
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44547745) is 1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(OC5CCNCC5)nn4)ccn23)c1.
What is the InChIKey of 1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PHRHRITUXCQCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c26-25(27,28)15-31-24(36)32-18-3-1-2-17(12-18)21-14-30-22-13-16(8-11-35(21)22)20-4-5-23(34-33-20)37-19-6-9-29-10-7-19/h1-5,8,11-14,19,29H,6-7,9-10,15H2,(H2,31,32,36).
What are the key properties of 1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 511.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(6-piperidin-4-yloxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44547745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).