1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

C24H21FN6O2 — CID 178121592

About 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (PubChem CID 178121592) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 178121592
• Molecular Formula: C24H21FN6O2
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.17
• IUPAC Name: 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
• SMILES: CNc1ncc(C#Cc2ccc(N3CCCC3=O)cn2)c2cc(NC(=O)C3(F)CC3)ncc12
• InChI: InChI=1S/C24H21FN6O2/c1-26-22-19-14-28-20(30-23(33)24(25)8-9-24)11-18(19)15(12-29-22)4-5-16-6-7-17(13-27-16)31-10-2-3-21(31)32/h6-7,11-14H,2-3,8-10H2,1H3,(H,26,29)(H,28,30,33)
• InChIKey: XPDLRPFVOHKSEE-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (CID 178121592) is 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is CNc1ncc(C#Cc2ccc(N3CCCC3=O)cn2)c2cc(NC(=O)C3(F)CC3)ncc12.

What is the InChIKey of 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is XPDLRPFVOHKSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-26-22-19-14-28-20(30-23(33)24(25)8-9-24)11-18(19)15(12-29-22)4-5-16-6-7-17(13-27-16)31-10-2-3-21(31)32/h6-7,11-14H,2-3,8-10H2,1H3,(H,26,29)(H,28,30,33).

What are the key properties of 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?

1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 178121592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).