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

C28H27F3N6O3 — CID 57387176

IUPAC1-[3-[7-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CC[C@H](O)C1)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C28H27F3N6O3/c1-17(26(39)36-10-9-23(38)15-36)18-5-7-19(8-6-18)21-12-25-32-14-24(37(25)34-13-21)20-3-2-4-22(11-20)35-27(40)33-16-28(29,30)31/h2-8,11-14,17,23,38H,9-10,15-16H2,1H3,(H2,33,35,40)/t17?,23-/m0/s1
InChIKeyFTCWTMLXADELKN-VXLWULRPSA-N
MW552.56 g/mol
LogP4.44
Rot. Bonds6

About 1-[3-[7-[4-[1-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57387176) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 1-[3-[7-[4-[1-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57387176
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name1-[3-[7-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CC[C@H](O)C1)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C28H27F3N6O3/c1-17(26(39)36-10-9-23(38)15-36)18-5-7-19(8-6-18)21-12-25-32-14-24(37(25)34-13-21)20-3-2-4-22(11-20)35-27(40)33-16-28(29,30)31/h2-8,11-14,17,23,38H,9-10,15-16H2,1H3,(H2,33,35,40)/t17?,23-/m0/s1
InChIKeyFTCWTMLXADELKN-VXLWULRPSA-N
XLogP4.44
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-[7-[4-[1-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57387176) is 1-[3-[7-[4-[1-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-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)N1CC[C@H](O)C1)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1.
What is the InChIKey of 1-[3-[7-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is FTCWTMLXADELKN-VXLWULRPSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-17(26(39)36-10-9-23(38)15-36)18-5-7-19(8-6-18)21-12-25-32-14-24(37(25)34-13-21)20-3-2-4-22(11-20)35-27(40)33-16-28(29,30)31/h2-8,11-14,17,23,38H,9-10,15-16H2,1H3,(H2,33,35,40)/t17?,23-/m0/s1.
What are the key properties of 1-[3-[7-[4-[1-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-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 552.56 g/mol, XLogP of 4.44, 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-[(3S)-3-hydroxypyrrolidin-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 57387176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).