3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid

C27H33F2N5O3 — CID 137250393

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCC(C(=O)O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C27H33F2N5O3/c1-33-15-18(14-31-33)20-11-16-3-2-8-34(24(16)13-21(20)25(28)29)26(30)22-12-17(27(35)36)4-5-23(22)32-19-6-9-37-10-7-19/h11,13-15,17,19,25,30,32H,2-10,12H2,1H3,(H,35,36)/b30-26+
InChIKeyZBPZRGAVLBWOTH-URGPHPNLSA-N
MW513.59 g/mol
LogP4.66
Rot. Bonds6

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid (PubChem CID 137250393) has the molecular formula C27H33F2N5O3 and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid
PubChem CID137250393
Molecular FormulaC27H33F2N5O3
Molecular Weight513.59 g/mol
Exact Mass513.26
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCC(C(=O)O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C27H33F2N5O3/c1-33-15-18(14-31-33)20-11-16-3-2-8-34(24(16)13-21(20)25(28)29)26(30)22-12-17(27(35)36)4-5-23(22)32-19-6-9-37-10-7-19/h11,13-15,17,19,25,30,32H,2-10,12H2,1H3,(H,35,36)/b30-26+
InChIKeyZBPZRGAVLBWOTH-URGPHPNLSA-N
XLogP4.66
TPSA103.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid (CID 137250393) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid is [H]/N=C(\C1=C(NC2CCOCC2)CCC(C(=O)O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZBPZRGAVLBWOTH-URGPHPNLSA-N. The full InChI is InChI=1S/C27H33F2N5O3/c1-33-15-18(14-31-33)20-11-16-3-2-8-34(24(16)13-21(20)25(28)29)26(30)22-12-17(27(35)36)4-5-23(22)32-19-6-9-37-10-7-19/h11,13-15,17,19,25,30,32H,2-10,12H2,1H3,(H,35,36)/b30-26+.
What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid?
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 513.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137250393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).