1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C27H36F2N7O+ — CID 154690030

IUPAC1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
InChIInChI=1S/C27H35F2N7O/c1-17(37)35-11-7-24(33-20-5-8-31-9-6-20)23(16-35)27(30)36-10-3-4-18-12-21(19-14-32-34(2)15-19)22(26(28)29)13-25(18)36/h12-15,20,26,31H,3-11,16H2,1-2H3,(H2,30,33)/p+1
InChIKeyNRQPBVPGOWOAIW-UHFFFAOYSA-O
MW512.63 g/mol
LogP2.82
Rot. Bonds5

About 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 154690030) has the molecular formula C27H36F2N7O+ and a molecular weight of 512.63 g/mol. Its IUPAC name is 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID154690030
Molecular FormulaC27H36F2N7O+
Molecular Weight512.63 g/mol
Exact Mass512.29
IUPAC Name1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
InChIInChI=1S/C27H35F2N7O/c1-17(37)35-11-7-24(33-20-5-8-31-9-6-20)23(16-35)27(30)36-10-3-4-18-12-21(19-14-32-34(2)15-19)22(26(28)29)13-25(18)36/h12-15,20,26,31H,3-11,16H2,1-2H3,(H2,30,33)/p+1
InChIKeyNRQPBVPGOWOAIW-UHFFFAOYSA-O
XLogP2.82
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

CID 121277975
CID 121277975
CID 121365519
CID 121365519
1-[1-cyclohexyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373769
CID 132169928
CID 132169928
6-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 132181706
7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 132181717
CID 137635790
CID 137635790
7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxamide
CID 132168940
US10696655, Example 122
CID 132169557
US10696655, Example 116
CID 132169780
US10696655, Example 80
CID 132169883
US9763922, Example 22
CID 138805945

Frequently Asked Questions

What is the IUPAC name of 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 154690030) is 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.
What is the InChIKey of 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is NRQPBVPGOWOAIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H35F2N7O/c1-17(37)35-11-7-24(33-20-5-8-31-9-6-20)23(16-35)27(30)36-10-3-4-18-12-21(19-14-32-34(2)15-19)22(26(28)29)13-25(18)36/h12-15,20,26,31H,3-11,16H2,1-2H3,(H2,30,33)/p+1.
What are the key properties of 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 512.63 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 154690030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).