1-[5-[7-(difluoromethoxy)-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

C26H34F2N6O3 — CID 139398774

IUPAC1-[5-[7-(difluoromethoxy)-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)N1CCCc2cc(C3C=NN(C)C3)c(OC(F)F)cc21
InChIInChI=1S/C26H34F2N6O3/c1-16(35)33-8-5-22(31-19-6-9-36-15-19)21(14-33)25(29)34-7-3-4-17-10-20(18-12-30-32(2)13-18)24(11-23(17)34)37-26(27)28/h10-12,18-19,26,29,31H,3-9,13-15H2,1-2H3/b29-25+/t18?,19-/m0/s1
InChIKeyUBJTWNWWVVMSPG-NZKOQTNSSA-N
MW516.59 g/mol
LogP2.92
Rot. Bonds6

About 1-[5-[7-(difluoromethoxy)-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-[7-(difluoromethoxy)-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 139398774) has the molecular formula C26H34F2N6O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[5-[7-(difluoromethoxy)-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 Name1-[5-[7-(difluoromethoxy)-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 CID139398774
Molecular FormulaC26H34F2N6O3
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Name1-[5-[7-(difluoromethoxy)-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)N1CCCc2cc(C3C=NN(C)C3)c(OC(F)F)cc21
InChIInChI=1S/C26H34F2N6O3/c1-16(35)33-8-5-22(31-19-6-9-36-15-19)21(14-33)25(29)34-7-3-4-17-10-20(18-12-30-32(2)13-18)24(11-23(17)34)37-26(27)28/h10-12,18-19,26,29,31H,3-9,13-15H2,1-2H3/b29-25+/t18?,19-/m0/s1
InChIKeyUBJTWNWWVVMSPG-NZKOQTNSSA-N
XLogP2.92
TPSA93.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 1-[5-[7-(difluoromethoxy)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(difluoromethoxy)-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-[7-(difluoromethoxy)-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 139398774) is 1-[5-[7-(difluoromethoxy)-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-[7-(difluoromethoxy)-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-[7-(difluoromethoxy)-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)N1CCCc2cc(C3C=NN(C)C3)c(OC(F)F)cc21.
What is the InChIKey of 1-[5-[7-(difluoromethoxy)-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 UBJTWNWWVVMSPG-NZKOQTNSSA-N. The full InChI is InChI=1S/C26H34F2N6O3/c1-16(35)33-8-5-22(31-19-6-9-36-15-19)21(14-33)25(29)34-7-3-4-17-10-20(18-12-30-32(2)13-18)24(11-23(17)34)37-26(27)28/h10-12,18-19,26,29,31H,3-9,13-15H2,1-2H3/b29-25+/t18?,19-/m0/s1.
What are the key properties of 1-[5-[7-(difluoromethoxy)-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-[7-(difluoromethoxy)-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 516.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(difluoromethoxy)-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 139398774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).