5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C27H24FN5O3 — CID 163728241

About 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 163728241) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 163728241
• Molecular Formula: C27H24FN5O3
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.19
• IUPAC Name: 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: CC(F)c1cc(-c2cnc([C@H]3COc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)[nH]2)ccn1
• InChI: InChI=1S/C27H24FN5O3/c1-15(28)21-12-16(6-8-29-21)22-13-31-26(32-22)18-10-17-11-19(2-4-23(17)35-14-18)36-24-7-9-30-27-20(24)3-5-25(34)33-27/h2,4,6-9,11-13,15,18H,3,5,10,14H2,1H3,(H,31,32)(H,30,33,34)/t15?,18-/m1/s1
• InChIKey: PFKSZTBMUSNFKG-KPMSDPLLSA-N
• XLogP: 5.29
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The IUPAC name of 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 163728241) is 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The canonical SMILES for 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CC(F)c1cc(-c2cnc([C@H]3COc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)[nH]2)ccn1.

What is the InChIKey of 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is PFKSZTBMUSNFKG-KPMSDPLLSA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-15(28)21-12-16(6-8-29-21)22-13-31-26(32-22)18-10-17-11-19(2-4-23(17)35-14-18)36-24-7-9-30-27-20(24)3-5-25(34)33-27/h2,4,6-9,11-13,15,18H,3,5,10,14H2,1H3,(H,31,32)(H,30,33,34)/t15?,18-/m1/s1.

What are the key properties of 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 485.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S)-3-[5-[2-(1-fluoroethyl)-4-pyridinyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 163728241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).