1-[5-[3-(2,2-difluoroethyl)-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

C27H34F2N6O2 — CID 145091156

IUPAC1-[5-[3-(2,2-difluoroethyl)-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)N1CC(CC(F)F)Cc2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C27H34F2N6O2/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/h3-4,11-12,14,18,22,26,30,32H,5-10,13,15-16H2,1-2H3/b30-27+/t18?,22-/m0/s1
InChIKeyMIWMWFDZHWFYIZ-KIVXNUIPSA-N
MW512.61 g/mol
LogP3.58
Rot. Bonds6

About 1-[5-[3-(2,2-difluoroethyl)-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-[3-(2,2-difluoroethyl)-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 145091156) has the molecular formula C27H34F2N6O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[5-[3-(2,2-difluoroethyl)-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-[3-(2,2-difluoroethyl)-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 CID145091156
Molecular FormulaC27H34F2N6O2
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name1-[5-[3-(2,2-difluoroethyl)-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)N1CC(CC(F)F)Cc2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C27H34F2N6O2/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/h3-4,11-12,14,18,22,26,30,32H,5-10,13,15-16H2,1-2H3/b30-27+/t18?,22-/m0/s1
InChIKeyMIWMWFDZHWFYIZ-KIVXNUIPSA-N
XLogP3.58
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.58
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-[3-(2,2-difluoroethyl)-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 121365491
1-[3-[3-(2,2-difluoroethyl)-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 121373446
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-[(3S)-3-(2,2-difluoroethyl)-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 121373534
1-[3-[(3R)-3-(2,2-difluoroethyl)-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 121373535
1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373634
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
[4-Fluoro-3-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-1-methylidene-3,8a-dihydrocyclohepta[c]pyrrol-2-yl]methanimine
CID 134291925
N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
CID 135332189
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2,2-difluoroethyl)-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-[3-(2,2-difluoroethyl)-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 145091156) is 1-[5-[3-(2,2-difluoroethyl)-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-[3-(2,2-difluoroethyl)-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-[3-(2,2-difluoroethyl)-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)N1CC(CC(F)F)Cc2cc(-c3cnn(C)c3)ccc21.
What is the InChIKey of 1-[5-[3-(2,2-difluoroethyl)-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 MIWMWFDZHWFYIZ-KIVXNUIPSA-N. The full InChI is InChI=1S/C27H34F2N6O2/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/h3-4,11-12,14,18,22,26,30,32H,5-10,13,15-16H2,1-2H3/b30-27+/t18?,22-/m0/s1.
What are the key properties of 1-[5-[3-(2,2-difluoroethyl)-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-[3-(2,2-difluoroethyl)-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 512.61 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(2,2-difluoroethyl)-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 145091156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).