1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C27H36F2N6O2 — CID 139398716

About 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398716) has the molecular formula C27H36F2N6O2 and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 139398716
• Molecular Formula: C27H36F2N6O2
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.29
• IUPAC Name: 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(N[C@H]2CCOC2)CCN(C(C)=O)C1)N1C[C@H](CC(F)F)Cc2cc(C3C=NN(C)C3)ccc21
• InChI: InChI=1S/C27H36F2N6O2/c1-17(36)34-7-5-24(32-22-6-8-37-16-22)23(15-34)27(30)35-13-18(10-26(28)29)9-20-11-19(3-4-25(20)35)21-12-31-33(2)14-21/h3-4,11-12,18,21-22,26,30,32H,5-10,13-16H2,1-2H3/b30-27+/t18-,21?,22-/m0/s1
• InChIKey: CJKSRHLDYQVCLM-AHEUPLHHSA-N
• XLogP: 3.20
• TPSA: 84.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398716) is 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(N[C@H]2CCOC2)CCN(C(C)=O)C1)N1C[C@H](CC(F)F)Cc2cc(C3C=NN(C)C3)ccc21.

What is the InChIKey of 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is CJKSRHLDYQVCLM-AHEUPLHHSA-N. The full InChI is InChI=1S/C27H36F2N6O2/c1-17(36)34-7-5-24(32-22-6-8-37-16-22)23(15-34)27(30)35-13-18(10-26(28)29)9-20-11-19(3-4-25(20)35)21-12-31-33(2)14-21/h3-4,11-12,18,21-22,26,30,32H,5-10,13-16H2,1-2H3/b30-27+/t18-,21?,22-/m0/s1.

What are the key properties of 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 514.62 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).