4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid

C30H29F4N7O3 — CID 118158295

IUPAC4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1C(F)(F)F
InChIInChI=1S/C30H29F4N7O3/c31-20-5-1-4-19(16-20)22-7-3-13-39(22)27-10-9-25-35-17-23(41(25)37-27)21-6-2-8-26(36-21)38-14-15-40(24(18-38)30(32,33)34)28(42)11-12-29(43)44/h1-2,4-6,8-10,16-17,22,24H,3,7,11-15,18H2,(H,43,44)/t22-,24?/m1/s1
InChIKeyGCTWTOKLPFWQJN-LETIRJCYSA-N
MW611.60 g/mol
LogP4.72
Rot. Bonds7

About 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 118158295) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID118158295
Molecular FormulaC30H29F4N7O3
Molecular Weight611.60 g/mol
Exact Mass611.23
IUPAC Name4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1C(F)(F)F
InChIInChI=1S/C30H29F4N7O3/c31-20-5-1-4-19(16-20)22-7-3-13-39(22)27-10-9-25-35-17-23(41(25)37-27)21-6-2-8-26(36-21)38-14-15-40(24(18-38)30(32,33)34)28(42)11-12-29(43)44/h1-2,4-6,8-10,16-17,22,24H,3,7,11-15,18H2,(H,43,44)/t22-,24?/m1/s1
InChIKeyGCTWTOKLPFWQJN-LETIRJCYSA-N
XLogP4.72
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid (CID 118158295) is 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1C(F)(F)F.
What is the InChIKey of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is GCTWTOKLPFWQJN-LETIRJCYSA-N. The full InChI is InChI=1S/C30H29F4N7O3/c31-20-5-1-4-19(16-20)22-7-3-13-39(22)27-10-9-25-35-17-23(41(25)37-27)21-6-2-8-26(36-21)38-14-15-40(24(18-38)30(32,33)34)28(42)11-12-29(43)44/h1-2,4-6,8-10,16-17,22,24H,3,7,11-15,18H2,(H,43,44)/t22-,24?/m1/s1.
What are the key properties of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 611.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 118158295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).