[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

C27H27F3N4O3 — CID 171504225

About [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 171504225) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
• PubChem CID: 171504225
• Molecular Formula: C27H27F3N4O3
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.20
• IUPAC Name: [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
• SMILES: C[C@@H](Nc1cnnc2ccc(C3=CCN(C(=O)C4COC4)CC3)cc12)c1cccc(C(F)(F)CO)c1F
• InChI: InChI=1S/C27H27F3N4O3/c1-16(20-3-2-4-22(25(20)28)27(29,30)15-35)32-24-12-31-33-23-6-5-18(11-21(23)24)17-7-9-34(10-8-17)26(36)19-13-37-14-19/h2-7,11-12,16,19,35H,8-10,13-15H2,1H3,(H,32,33)/t16-/m1/s1
• InChIKey: UKTSBVKHIZKOND-MRXNPFEDSA-N
• XLogP: 4.29
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

The IUPAC name of [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (CID 171504225) is [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone.

What is the SMILES notation for [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

The canonical SMILES for [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is C[C@@H](Nc1cnnc2ccc(C3=CCN(C(=O)C4COC4)CC3)cc12)c1cccc(C(F)(F)CO)c1F.

What is the InChIKey of [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

The InChIKey is UKTSBVKHIZKOND-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-16(20-3-2-4-22(25(20)28)27(29,30)15-35)32-24-12-31-33-23-6-5-18(11-21(23)24)17-7-9-34(10-8-17)26(36)19-13-37-14-19/h2-7,11-12,16,19,35H,8-10,13-15H2,1H3,(H,32,33)/t16-/m1/s1.

What are the key properties of [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 512.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 171504225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).