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

C28H37F2N7O — CID 137161567

IUPAC4-(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
SMILES[H]/N=C(\C1=C(NC2CCCCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C28H37F2N7O/c1-32-28(38)36-12-10-24(34-20-8-4-3-5-9-20)23(17-36)27(31)37-11-6-7-18-13-21(19-15-33-35(2)16-19)22(26(29)30)14-25(18)37/h13-16,20,26,31,34H,3-12,17H2,1-2H3,(H,32,38)/b31-27+
InChIKeyYPULDJJTPXSSPO-TVKQRKNISA-N
MW525.65 g/mol
LogP4.98
Rot. Bonds5

About 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

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 (PubChem CID 137161567) has the molecular formula C28H37F2N7O and a molecular weight of 525.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID137161567
Molecular FormulaC28H37F2N7O
Molecular Weight525.65 g/mol
Exact Mass525.30
IUPAC Name4-(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
SMILES[H]/N=C(\C1=C(NC2CCCCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C28H37F2N7O/c1-32-28(38)36-12-10-24(34-20-8-4-3-5-9-20)23(17-36)27(31)37-11-6-7-18-13-21(19-15-33-35(2)16-19)22(26(29)30)14-25(18)37/h13-16,20,26,31,34H,3-12,17H2,1-2H3,(H,32,38)/b31-27+
InChIKeyYPULDJJTPXSSPO-TVKQRKNISA-N
XLogP4.98
TPSA89.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C1=C(NC2CCCCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 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?
The InChIKey is YPULDJJTPXSSPO-TVKQRKNISA-N. The full InChI is InChI=1S/C28H37F2N7O/c1-32-28(38)36-12-10-24(34-20-8-4-3-5-9-20)23(17-36)27(31)37-11-6-7-18-13-21(19-15-33-35(2)16-19)22(26(29)30)14-25(18)37/h13-16,20,26,31,34H,3-12,17H2,1-2H3,(H,32,38)/b31-27+.
What are the key properties of 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?
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 has a molecular weight of 525.65 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137161567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).