N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide

C31H26FN11O2 — CID 177272533

About N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide

N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide (PubChem CID 177272533) has the molecular formula C31H26FN11O2 and a molecular weight of 603.62 g/mol. Its IUPAC name is N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide
• PubChem CID: 177272533
• Molecular Formula: C31H26FN11O2
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.23
• IUPAC Name: N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide
• SMILES: C=C(F)C(=O)Nc1cn(C)nc1C(=O)NC1CCc2cc(-n3c(-c4cccnc4N)nc4ccc(-n5cccn5)nc43)ccc21
• InChI: InChI=1S/C31H26FN11O2/c1-17(32)30(44)38-24-16-41(2)40-26(24)31(45)37-22-9-6-18-15-19(7-8-20(18)22)43-28(21-5-3-12-34-27(21)33)36-23-10-11-25(39-29(23)43)42-14-4-13-35-42/h3-5,7-8,10-16,22H,1,6,9H2,2H3,(H2,33,34)(H,37,45)(H,38,44)
• InChIKey: YBCWYQIXTUKLHU-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 163.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide?

The IUPAC name of N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide (CID 177272533) is N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide is C=C(F)C(=O)Nc1cn(C)nc1C(=O)NC1CCc2cc(-n3c(-c4cccnc4N)nc4ccc(-n5cccn5)nc43)ccc21.

What is the InChIKey of N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide?

The InChIKey is YBCWYQIXTUKLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN11O2/c1-17(32)30(44)38-24-16-41(2)40-26(24)31(45)37-22-9-6-18-15-19(7-8-20(18)22)43-28(21-5-3-12-34-27(21)33)36-23-10-11-25(39-29(23)43)42-14-4-13-35-42/h3-5,7-8,10-16,22H,1,6,9H2,2H3,(H2,33,34)(H,37,45)(H,38,44).

What are the key properties of N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide?

N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide has a molecular weight of 603.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-4-(2-fluoroprop-2-enoylamino)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 177272533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).