1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C31H34FN9O3 — CID 146408364

IUPAC1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESC=N/C=C(\C=C(/C)NC(=O)C1CC(F)CN1C(=O)Cn1nc(C(N)=O)c2cc(-c3ccnnc3)ccc21)C1CC2CCC1N2
InChIInChI=1S/C31H34FN9O3/c1-17(9-20(13-34-2)23-12-22-4-5-25(23)38-22)37-31(44)27-11-21(32)15-40(27)28(42)16-41-26-6-3-18(19-7-8-35-36-14-19)10-24(26)29(39-41)30(33)43/h3,6-10,13-14,21-23,25,27,38H,2,4-5,11-12,15-16H2,1H3,(H2,33,43)(H,37,44)/b17-9+,20-13+
InChIKeyLNNVWRNVCJYJHU-SWSVRFKBSA-N
MW599.67 g/mol
LogP2.28
Rot. Bonds9

About 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 146408364) has the molecular formula C31H34FN9O3 and a molecular weight of 599.67 g/mol. Its IUPAC name is 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID146408364
Molecular FormulaC31H34FN9O3
Molecular Weight599.67 g/mol
Exact Mass599.28
IUPAC Name1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESC=N/C=C(\C=C(/C)NC(=O)C1CC(F)CN1C(=O)Cn1nc(C(N)=O)c2cc(-c3ccnnc3)ccc21)C1CC2CCC1N2
InChIInChI=1S/C31H34FN9O3/c1-17(9-20(13-34-2)23-12-22-4-5-25(23)38-22)37-31(44)27-11-21(32)15-40(27)28(42)16-41-26-6-3-18(19-7-8-35-36-14-19)10-24(26)29(39-41)30(33)43/h3,6-10,13-14,21-23,25,27,38H,2,4-5,11-12,15-16H2,1H3,(H2,33,43)(H,37,44)/b17-9+,20-13+
InChIKeyLNNVWRNVCJYJHU-SWSVRFKBSA-N
XLogP2.28
TPSA160.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 146408364) is 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is C=N/C=C(\C=C(/C)NC(=O)C1CC(F)CN1C(=O)Cn1nc(C(N)=O)c2cc(-c3ccnnc3)ccc21)C1CC2CCC1N2.
What is the InChIKey of 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is LNNVWRNVCJYJHU-SWSVRFKBSA-N. The full InChI is InChI=1S/C31H34FN9O3/c1-17(9-20(13-34-2)23-12-22-4-5-25(23)38-22)37-31(44)27-11-21(32)15-40(27)28(42)16-41-26-6-3-18(19-7-8-35-36-14-19)10-24(26)29(39-41)30(33)43/h3,6-10,13-14,21-23,25,27,38H,2,4-5,11-12,15-16H2,1H3,(H2,33,43)(H,37,44)/b17-9+,20-13+.
What are the key properties of 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 599.67 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[(2E,4Z)-4-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(methylideneamino)penta-2,4-dien-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 146408364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).