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

About 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

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 (PubChem CID 137250392) has the molecular formula C28H36F2N6O2 and a molecular weight of 526.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	137250392
Molecular Formula	C28H36F2N6O2
Molecular Weight	526.63 g/mol
Exact Mass	526.29
IUPAC Name	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
SMILES	[H]/N=C(\C1=C(NC2CCOCC2)CCC(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChI	InChI=1S/C28H36F2N6O2/c1-32-28(37)18-5-6-24(34-20-7-10-38-11-8-20)23(13-18)27(31)36-9-3-4-17-12-21(19-15-33-35(2)16-19)22(26(29)30)14-25(17)36/h12,14-16,18,20,26,31,34H,3-11,13H2,1-2H3,(H,32,37)/b31-27+
InChIKey	NTDYAZUVWZWTPW-TVKQRKNISA-N
XLogP	4.32
TPSA	95.27 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [H]/N=C(\C1=C(NC2CCOCC2)CCC(C(=O)NC)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]-N-methyl-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxamide?

The InChIKey is NTDYAZUVWZWTPW-TVKQRKNISA-N. The full InChI is InChI=1S/C28H36F2N6O2/c1-32-28(37)18-5-6-24(34-20-7-10-38-11-8-20)23(13-18)27(31)36-9-3-4-17-12-21(19-15-33-35(2)16-19)22(26(29)30)14-25(17)36/h12,14-16,18,20,26,31,34H,3-11,13H2,1-2H3,(H,32,37)/b31-27+.

What are the key properties of 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?

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 has a molecular weight of 526.63 g/mol, XLogP of 4.32, 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]-N-methyl-4-(oxan-4-ylamino)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 137250392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).