N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C21H17F2N5O — CID 170677660

About N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 170677660) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 170677660
• Molecular Formula: C21H17F2N5O
• Molecular Weight: 393.40 g/mol
• Exact Mass: 393.14
• IUPAC Name: N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: CNc1ncc(C#Cc2ccnc(C(F)F)c2)c2cc(NC(=O)C3CC3)ncc12
• InChI: InChI=1S/C21H17F2N5O/c1-24-20-16-11-26-18(28-21(29)13-4-5-13)9-15(16)14(10-27-20)3-2-12-6-7-25-17(8-12)19(22)23/h6-11,13,19H,4-5H2,1H3,(H,24,27)(H,26,28,29)
• InChIKey: XTSNHAFPQJOAQS-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.40
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 170677660) is N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(C#Cc2ccnc(C(F)F)c2)c2cc(NC(=O)C3CC3)ncc12.

What is the InChIKey of N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The InChIKey is XTSNHAFPQJOAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-24-20-16-11-26-18(28-21(29)13-4-5-13)9-15(16)14(10-27-20)3-2-12-6-7-25-17(8-12)19(22)23/h6-11,13,19H,4-5H2,1H3,(H,24,27)(H,26,28,29).

What are the key properties of N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 393.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-(difluoromethyl)-4-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170677660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).