7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid

C27H36F2N2O6 — CID 118624313

IUPAC7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid
SMILESCC(C)COC(=O)C1=C(O)[C@@]2(C)CCCN2N(Cc2ccc(CCCCCCC(=O)O)c(F)c2F)C1=O
InChIInChI=1S/C27H36F2N2O6/c1-17(2)16-37-26(36)21-24(34)27(3)13-8-14-31(27)30(25(21)35)15-19-12-11-18(22(28)23(19)29)9-6-4-5-7-10-20(32)33/h11-12,17,34H,4-10,13-16H2,1-3H3,(H,32,33)/t27-/m1/s1
InChIKeyMUKKUBGSMCSEDU-HHHXNRCGSA-N
MW522.59 g/mol
LogP4.67
Rot. Bonds12

About 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid

7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid (PubChem CID 118624313) has the molecular formula C27H36F2N2O6 and a molecular weight of 522.59 g/mol. Its IUPAC name is 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid
PubChem CID118624313
Molecular FormulaC27H36F2N2O6
Molecular Weight522.59 g/mol
Exact Mass522.25
IUPAC Name7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid
SMILESCC(C)COC(=O)C1=C(O)[C@@]2(C)CCCN2N(Cc2ccc(CCCCCCC(=O)O)c(F)c2F)C1=O
InChIInChI=1S/C27H36F2N2O6/c1-17(2)16-37-26(36)21-24(34)27(3)13-8-14-31(27)30(25(21)35)15-19-12-11-18(22(28)23(19)29)9-6-4-5-7-10-20(32)33/h11-12,17,34H,4-10,13-16H2,1-3H3,(H,32,33)/t27-/m1/s1
InChIKeyMUKKUBGSMCSEDU-HHHXNRCGSA-N
XLogP4.67
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid with MolForge

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Related Compounds

CID 11362724
CID 11362724
CID 90433533
CID 90433533
CID 90433580
CID 90433580
CID 90433586
CID 90433586
CID 118624088
CID 118624088
CID 118624090
CID 118624090
CID 118624096
CID 118624096
CID 118624097
CID 118624097
CID 118624201
CID 118624201
CID 118624203
CID 118624203
CID 118624272
CID 118624272
CID 118624273
CID 118624273

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid?
The IUPAC name of 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid (CID 118624313) is 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid?
The canonical SMILES for 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid is CC(C)COC(=O)C1=C(O)[C@@]2(C)CCCN2N(Cc2ccc(CCCCCCC(=O)O)c(F)c2F)C1=O.
What is the InChIKey of 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid?
The InChIKey is MUKKUBGSMCSEDU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H36F2N2O6/c1-17(2)16-37-26(36)21-24(34)27(3)13-8-14-31(27)30(25(21)35)15-19-12-11-18(22(28)23(19)29)9-6-4-5-7-10-20(32)33/h11-12,17,34H,4-10,13-16H2,1-3H3,(H,32,33)/t27-/m1/s1.
What are the key properties of 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid?
7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid has a molecular weight of 522.59 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid is sourced from PubChem (CID 118624313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).