1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C24H19F5N6O — CID 58334481

IUPAC1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12
InChIInChI=1S/C24H19F5N6O/c25-15-6-7-18(26)17(12-15)19-5-2-10-34(19)21-9-8-20-30-13-22(35(20)33-21)32-23(36)31-16-4-1-3-14(11-16)24(27,28)29/h1,3-4,6-9,11-13,19H,2,5,10H2,(H2,31,32,36)/t19-/m1/s1
InChIKeyMGRUDMITAKQXEM-LJQANCHMSA-N
MW502.45 g/mol
LogP6.01
Rot. Bonds4

About 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58334481) has the molecular formula C24H19F5N6O and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58334481
Molecular FormulaC24H19F5N6O
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12
InChIInChI=1S/C24H19F5N6O/c25-15-6-7-18(26)17(12-15)19-5-2-10-34(19)21-9-8-20-30-13-22(35(20)33-21)32-23(36)31-16-4-1-3-14(11-16)24(27,28)29/h1,3-4,6-9,11-13,19H,2,5,10H2,(H2,31,32,36)/t19-/m1/s1
InChIKeyMGRUDMITAKQXEM-LJQANCHMSA-N
XLogP6.01
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58334481) is 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12.
What is the InChIKey of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MGRUDMITAKQXEM-LJQANCHMSA-N. The full InChI is InChI=1S/C24H19F5N6O/c25-15-6-7-18(26)17(12-15)19-5-2-10-34(19)21-9-8-20-30-13-22(35(20)33-21)32-23(36)31-16-4-1-3-14(11-16)24(27,28)29/h1,3-4,6-9,11-13,19H,2,5,10H2,(H2,31,32,36)/t19-/m1/s1.
What are the key properties of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 502.45 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58334481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).