5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C27H32ClF2N5O2S — CID 139398412

IUPAC5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccc(Cl)s3)c(C(F)F)cc21
InChIInChI=1S/C27H32ClF2N5O2S/c1-32-27(36)34-10-6-21(33-17-7-11-37-12-8-17)20(15-34)26(31)35-9-2-3-16-13-18(23-4-5-24(28)38-23)19(25(29)30)14-22(16)35/h4-5,13-14,17,25,31,33H,2-3,6-12,15H2,1H3,(H,32,36)/b31-26+
InChIKeyUKEHXHJRBDVVGX-GKPLWNPISA-N
MW564.10 g/mol
LogP5.80
Rot. Bonds5

About 5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139398412) has the molecular formula C27H32ClF2N5O2S and a molecular weight of 564.10 g/mol. Its IUPAC name is 5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID139398412
Molecular FormulaC27H32ClF2N5O2S
Molecular Weight564.10 g/mol
Exact Mass563.19
IUPAC Name5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccc(Cl)s3)c(C(F)F)cc21
InChIInChI=1S/C27H32ClF2N5O2S/c1-32-27(36)34-10-6-21(33-17-7-11-37-12-8-17)20(15-34)26(31)35-9-2-3-16-13-18(23-4-5-24(28)38-23)19(25(29)30)14-22(16)35/h4-5,13-14,17,25,31,33H,2-3,6-12,15H2,1H3,(H,32,36)/b31-26+
InChIKeyUKEHXHJRBDVVGX-GKPLWNPISA-N
XLogP5.80
TPSA80.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.10
LogP ≤ 55.80
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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Related Compounds

5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091969
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091275
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
CID 145091359
5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 148080814
5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine
CID 162574389
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide;molecular hydrogen
CID 145091274
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine;N-methylmethanamine;molecular hydrogen;hydrate
CID 145091358

Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139398412) is 5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccc(Cl)s3)c(C(F)F)cc21.
What is the InChIKey of 5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is UKEHXHJRBDVVGX-GKPLWNPISA-N. The full InChI is InChI=1S/C27H32ClF2N5O2S/c1-32-27(36)34-10-6-21(33-17-7-11-37-12-8-17)20(15-34)26(31)35-9-2-3-16-13-18(23-4-5-24(28)38-23)19(25(29)30)14-22(16)35/h4-5,13-14,17,25,31,33H,2-3,6-12,15H2,1H3,(H,32,36)/b31-26+.
What are the key properties of 5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 564.10 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139398412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).