(2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide

C28H28F2N6O2 — CID 177212703

About (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide

(2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 177212703) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide
• PubChem CID: 177212703
• Molecular Formula: C28H28F2N6O2
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide
• SMILES: CN1CC[C@]2(C[C@@H]2C(=O)Nc2cc3c(C#Cc4ccc(N5CCOCC5)cn4)cnc(C(F)F)c3cn2)C1
• InChI: InChI=1S/C28H28F2N6O2/c1-35-7-6-28(17-35)13-23(28)27(37)34-24-12-21-18(14-33-25(26(29)30)22(21)16-32-24)2-3-19-4-5-20(15-31-19)36-8-10-38-11-9-36/h4-5,12,14-16,23,26H,6-11,13,17H2,1H3,(H,32,34,37)/t23-,28+/m1/s1
• InChIKey: GDEZUWVDEYDJSU-LXFBAYGMSA-N
• XLogP: 3.48
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide?

The IUPAC name of (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide (CID 177212703) is (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide is CN1CC[C@]2(C[C@@H]2C(=O)Nc2cc3c(C#Cc4ccc(N5CCOCC5)cn4)cnc(C(F)F)c3cn2)C1.

What is the InChIKey of (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide?

The InChIKey is GDEZUWVDEYDJSU-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-35-7-6-28(17-35)13-23(28)27(37)34-24-12-21-18(14-33-25(26(29)30)22(21)16-32-24)2-3-19-4-5-20(15-31-19)36-8-10-38-11-9-36/h4-5,12,14-16,23,26H,6-11,13,17H2,1H3,(H,32,34,37)/t23-,28+/m1/s1.

What are the key properties of (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide?

(2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[8-(difluoromethyl)-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 177212703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).