4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C24H27FN6O2 — CID 91937360

IUPAC4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCCC(=O)N1C[C@H]2C[C@@H](Nc3c(C(N)=O)cnn4cc(-c5ccc(F)nc5)cc34)[C@H](C)[C@H]2C1
InChIInChI=1S/C24H27FN6O2/c1-3-22(32)30-10-16-6-19(13(2)18(16)12-30)29-23-17(24(26)33)9-28-31-11-15(7-20(23)31)14-4-5-21(25)27-8-14/h4-5,7-9,11,13,16,18-19,29H,3,6,10,12H2,1-2H3,(H2,26,33)/t13-,16-,18-,19-/m1/s1
InChIKeyGOGAPLINTFESOO-ZQNRLITLSA-N
MW450.52 g/mol
LogP2.94
Rot. Bonds5

About 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937360) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937360
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCCC(=O)N1C[C@H]2C[C@@H](Nc3c(C(N)=O)cnn4cc(-c5ccc(F)nc5)cc34)[C@H](C)[C@H]2C1
InChIInChI=1S/C24H27FN6O2/c1-3-22(32)30-10-16-6-19(13(2)18(16)12-30)29-23-17(24(26)33)9-28-31-11-15(7-20(23)31)14-4-5-21(25)27-8-14/h4-5,7-9,11,13,16,18-19,29H,3,6,10,12H2,1-2H3,(H2,26,33)/t13-,16-,18-,19-/m1/s1
InChIKeyGOGAPLINTFESOO-ZQNRLITLSA-N
XLogP2.94
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937360) is 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is CCC(=O)N1C[C@H]2C[C@@H](Nc3c(C(N)=O)cnn4cc(-c5ccc(F)nc5)cc34)[C@H](C)[C@H]2C1.
What is the InChIKey of 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is GOGAPLINTFESOO-ZQNRLITLSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-3-22(32)30-10-16-6-19(13(2)18(16)12-30)29-23-17(24(26)33)9-28-31-11-15(7-20(23)31)14-4-5-21(25)27-8-14/h4-5,7-9,11,13,16,18-19,29H,3,6,10,12H2,1-2H3,(H2,26,33)/t13-,16-,18-,19-/m1/s1.
What are the key properties of 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).