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

C29H29F3N6O3 — CID 67980114

IUPAC1-[3-[7-[4-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CCC[C@H]1CO)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C29H29F3N6O3/c1-18(27(40)37-11-3-6-24(37)16-39)19-7-9-20(10-8-19)22-13-26-33-15-25(38(26)35-14-22)21-4-2-5-23(12-21)36-28(41)34-17-29(30,31)32/h2,4-5,7-10,12-15,18,24,39H,3,6,11,16-17H2,1H3,(H2,34,36,41)/t18?,24-/m0/s1
InChIKeyMAZMCAJZRNKAIJ-LUTIACGYSA-N
MW566.58 g/mol
LogP4.83
Rot. Bonds7

About 1-[3-[7-[4-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 67980114) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is 1-[3-[7-[4-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID67980114
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name1-[3-[7-[4-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CCC[C@H]1CO)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C29H29F3N6O3/c1-18(27(40)37-11-3-6-24(37)16-39)19-7-9-20(10-8-19)22-13-26-33-15-25(38(26)35-14-22)21-4-2-5-23(12-21)36-28(41)34-17-29(30,31)32/h2,4-5,7-10,12-15,18,24,39H,3,6,11,16-17H2,1H3,(H2,34,36,41)/t18?,24-/m0/s1
InChIKeyMAZMCAJZRNKAIJ-LUTIACGYSA-N
XLogP4.83
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-[7-[4-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[4-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 67980114) is 1-[3-[7-[4-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-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-[(2S)-2-(hydroxymethyl)pyrrolidin-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-[(2S)-2-(hydroxymethyl)pyrrolidin-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)N1CCC[C@H]1CO)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1.
What is the InChIKey of 1-[3-[7-[4-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MAZMCAJZRNKAIJ-LUTIACGYSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-18(27(40)37-11-3-6-24(37)16-39)19-7-9-20(10-8-19)22-13-26-33-15-25(38(26)35-14-22)21-4-2-5-23(12-21)36-28(41)34-17-29(30,31)32/h2,4-5,7-10,12-15,18,24,39H,3,6,11,16-17H2,1H3,(H2,34,36,41)/t18?,24-/m0/s1.
What are the key properties of 1-[3-[7-[4-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-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-[(2S)-2-(hydroxymethyl)pyrrolidin-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 566.58 g/mol, XLogP of 4.83, 7 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-[(2S)-2-(hydroxymethyl)pyrrolidin-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 67980114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).