6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C25H28N6O2 — CID 135307989

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CC2(C1)CC(C)(O)C2
InChIInChI=1S/C25H28N6O2/c1-15(2)29-20-7-21(22-5-4-18-6-16(10-26)11-28-31(18)22)27-12-19(20)23(32)30-17-8-25(9-17)13-24(3,33)14-25/h4-7,11-12,15,17,33H,8-9,13-14H2,1-3H3,(H,27,29)(H,30,32)
InChIKeyFJRTXTKSDXQEPZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.51
Rot. Bonds5

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 135307989) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID135307989
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CC2(C1)CC(C)(O)C2
InChIInChI=1S/C25H28N6O2/c1-15(2)29-20-7-21(22-5-4-18-6-16(10-26)11-28-31(18)22)27-12-19(20)23(32)30-17-8-25(9-17)13-24(3,33)14-25/h4-7,11-12,15,17,33H,8-9,13-14H2,1-3H3,(H,27,29)(H,30,32)
InChIKeyFJRTXTKSDXQEPZ-UHFFFAOYSA-N
XLogP3.51
TPSA115.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 135307989) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CC2(C1)CC(C)(O)C2.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is FJRTXTKSDXQEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15(2)29-20-7-21(22-5-4-18-6-16(10-26)11-28-31(18)22)27-12-19(20)23(32)30-17-8-25(9-17)13-24(3,33)14-25/h4-7,11-12,15,17,33H,8-9,13-14H2,1-3H3,(H,27,29)(H,30,32).
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 135307989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).