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

C24H29FN6O2 — CID 145090837

IUPAC1-[5-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(F)cc21
InChIInChI=1S/C24H29FN6O2/c1-15(32)30-7-5-22(28-18-13-33-14-18)20(12-30)24(26)31-6-3-4-16-8-19(21(25)9-23(16)31)17-10-27-29(2)11-17/h8-11,18,26,28H,3-7,12-14H2,1-2H3/b26-24+
InChIKeyKHSFPRHCMNVQIH-SHHOIMCASA-N
MW452.53 g/mol
LogP2.45
Rot. Bonds4

About 1-[5-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145090837) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[5-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID145090837
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name1-[5-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(F)cc21
InChIInChI=1S/C24H29FN6O2/c1-15(32)30-7-5-22(28-18-13-33-14-18)20(12-30)24(26)31-6-3-4-16-8-19(21(25)9-23(16)31)17-10-27-29(2)11-17/h8-11,18,26,28H,3-7,12-14H2,1-2H3/b26-24+
InChIKeyKHSFPRHCMNVQIH-SHHOIMCASA-N
XLogP2.45
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.45
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

(2S,4R)-1-acetyl-2-methyl-6-{1-[2-(methylamino)ethyl]-1H-pyrazol-4-yl}-N-phenyl-1,2,3,4-tetrahydro-4-quinolinamine trifluoroacetate
CID 52936221
1-[3-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372783
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
4-(cyclohexylamino)-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 137161567
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-[3-Fluoro-5-[4-(1-methylpyrazol-4-yl)anilino]pentyl]azetidin-3-yl]-morpholin-4-ylmethanone
CID 137490307
1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139326002
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
4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one
CID 139398215
1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 139398279
4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 139398324

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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145090837) is 1-[5-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2COC2)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-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is KHSFPRHCMNVQIH-SHHOIMCASA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-15(32)30-7-5-22(28-18-13-33-14-18)20(12-30)24(26)31-6-3-4-16-8-19(21(25)9-23(16)31)17-10-27-29(2)11-17/h8-11,18,26,28H,3-7,12-14H2,1-2H3/b26-24+.
What are the key properties of 1-[5-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 452.53 g/mol, XLogP of 2.45, 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-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 145090837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).