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

C28H32N6O4 — CID 91937357

IUPAC4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@@H]1[C@H]2CN(C(=O)CO)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C(=O)NC4CC4)cc3)cc12
InChIInChI=1S/C28H32N6O4/c1-15-22-13-33(25(36)14-35)11-19(22)8-23(15)32-26-21(27(29)37)10-30-34-12-18(9-24(26)34)16-2-4-17(5-3-16)28(38)31-20-6-7-20/h2-5,9-10,12,15,19-20,22-23,32,35H,6-8,11,13-14H2,1H3,(H2,29,37)(H,31,38)/t15-,19-,22-,23-/m1/s1
InChIKeyQGONWVMYZIRRSF-BHAGSQDASA-N
MW516.60 g/mol
LogP1.88
Rot. Bonds7

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

4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937357) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937357
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@@H]1[C@H]2CN(C(=O)CO)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C(=O)NC4CC4)cc3)cc12
InChIInChI=1S/C28H32N6O4/c1-15-22-13-33(25(36)14-35)11-19(22)8-23(15)32-26-21(27(29)37)10-30-34-12-18(9-24(26)34)16-2-4-17(5-3-16)28(38)31-20-6-7-20/h2-5,9-10,12,15,19-20,22-23,32,35H,6-8,11,13-14H2,1H3,(H2,29,37)(H,31,38)/t15-,19-,22-,23-/m1/s1
InChIKeyQGONWVMYZIRRSF-BHAGSQDASA-N
XLogP1.88
TPSA142.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]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)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937357) is 4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@@H]1[C@H]2CN(C(=O)CO)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C(=O)NC4CC4)cc3)cc12.
What is the InChIKey of 4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is QGONWVMYZIRRSF-BHAGSQDASA-N. The full InChI is InChI=1S/C28H32N6O4/c1-15-22-13-33(25(36)14-35)11-19(22)8-23(15)32-26-21(27(29)37)10-30-34-12-18(9-24(26)34)16-2-4-17(5-3-16)28(38)31-20-6-7-20/h2-5,9-10,12,15,19-20,22-23,32,35H,6-8,11,13-14H2,1H3,(H2,29,37)(H,31,38)/t15-,19-,22-,23-/m1/s1.
What are the key properties of 4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,4R,5R,6aS)-2-(2-hydroxyacetyl)-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-[4-(cyclopropylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).