1-[5-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C25H31FN6O2 — CID 139398513

IUPAC1-[5-[7-fluoro-6-(1-methylpyrazol-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(-c3cnn(C)c3)c(F)cc21
InChIInChI=1S/C25H31FN6O2/c1-16(33)31-8-5-23(29-19-6-9-34-15-19)21(14-31)25(27)32-7-3-4-17-10-20(22(26)11-24(17)32)18-12-28-30(2)13-18/h10-13,19,27,29H,3-9,14-15H2,1-2H3/b27-25+/t19-/m0/s1
InChIKeyXCJFEGVLKNBDEN-HBKCPCRBSA-N
MW466.56 g/mol
LogP2.84
Rot. Bonds4

About 1-[5-[7-fluoro-6-(1-methylpyrazol-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-fluoro-6-(1-methylpyrazol-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 139398513) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[5-[7-fluoro-6-(1-methylpyrazol-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-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398513
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name1-[5-[7-fluoro-6-(1-methylpyrazol-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(-c3cnn(C)c3)c(F)cc21
InChIInChI=1S/C25H31FN6O2/c1-16(33)31-8-5-23(29-19-6-9-34-15-19)21(14-31)25(27)32-7-3-4-17-10-20(22(26)11-24(17)32)18-12-28-30(2)13-18/h10-13,19,27,29H,3-9,14-15H2,1-2H3/b27-25+/t19-/m0/s1
InChIKeyXCJFEGVLKNBDEN-HBKCPCRBSA-N
XLogP2.84
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[3-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372793
1-[3-[5-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372813
1-[3-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373196
1-[3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]-1-[(3R)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373455
1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121376937
1-[3-[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 137104062
1-[3-[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,6,7,7a-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 137104063
1-[5-[4-fluoro-6-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 137161566
1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 137161599
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxamide
CID 137250392
1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398168
1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 139398279

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-6-(1-methylpyrazol-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-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398513) is 1-[5-[7-fluoro-6-(1-methylpyrazol-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-fluoro-6-(1-methylpyrazol-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-fluoro-6-(1-methylpyrazol-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(-c3cnn(C)c3)c(F)cc21.
What is the InChIKey of 1-[5-[7-fluoro-6-(1-methylpyrazol-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 XCJFEGVLKNBDEN-HBKCPCRBSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-16(33)31-8-5-23(29-19-6-9-34-15-19)21(14-31)25(27)32-7-3-4-17-10-20(22(26)11-24(17)32)18-12-28-30(2)13-18/h10-13,19,27,29H,3-9,14-15H2,1-2H3/b27-25+/t19-/m0/s1.
What are the key properties of 1-[5-[7-fluoro-6-(1-methylpyrazol-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-fluoro-6-(1-methylpyrazol-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 466.56 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-6-(1-methylpyrazol-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 139398513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).