1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C25H24FN9O3 — CID 134222958

About 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 134222958) has the molecular formula C25H24FN9O3 and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 134222958
• Molecular Formula: C25H24FN9O3
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.20
• IUPAC Name: 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: Cc1c[nH]c(NC(O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)c1C#N
• InChI: InChI=1S/C25H24FN9O3/c1-13-9-29-24(18(13)8-27)32-25(38)20-7-16(26)11-34(20)21(36)12-35-19-3-2-14(15-4-5-30-31-10-15)6-17(19)22(33-35)23(28)37/h2-6,9-10,16,20,25,29,32,38H,7,11-12H2,1H3,(H2,28,37)
• InChIKey: XBVGQLCRSKKAOP-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 178.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 134222958) is 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1c[nH]c(NC(O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)c1C#N.

What is the InChIKey of 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is XBVGQLCRSKKAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN9O3/c1-13-9-29-24(18(13)8-27)32-25(38)20-7-16(26)11-34(20)21(36)12-35-19-3-2-14(15-4-5-30-31-10-15)6-17(19)22(33-35)23(28)37/h2-6,9-10,16,20,25,29,32,38H,7,11-12H2,1H3,(H2,28,37).

What are the key properties of 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 517.53 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[(3-cyano-4-methyl-1H-pyrrol-2-yl)amino]-hydroxymethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 134222958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).