5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

C28H36F5N7O3S — CID 139398410

IUPAC5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCS(=O)(=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(C3CN(C)N=C3C(F)(F)F)c(C(F)F)cc21
InChIInChI=1S/C28H36F5N7O3S/c1-35-27(41)39-9-5-22(36-17-6-10-44(42,43)11-7-17)21(15-39)26(34)40-8-3-4-16-12-18(19(25(29)30)13-23(16)40)20-14-38(2)37-24(20)28(31,32)33/h12-13,17,20,25,34,36H,3-11,14-15H2,1-2H3,(H,35,41)/b34-26+
InChIKeySOAXYWXSQJYQKU-JJNGWGCYSA-N
MW645.70 g/mol
LogP3.77
Rot. Bonds5

About 5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139398410) has the molecular formula C28H36F5N7O3S and a molecular weight of 645.70 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID139398410
Molecular FormulaC28H36F5N7O3S
Molecular Weight645.70 g/mol
Exact Mass645.25
IUPAC Name5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCS(=O)(=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(C3CN(C)N=C3C(F)(F)F)c(C(F)F)cc21
InChIInChI=1S/C28H36F5N7O3S/c1-35-27(41)39-9-5-22(36-17-6-10-44(42,43)11-7-17)21(15-39)26(34)40-8-3-4-16-12-18(19(25(29)30)13-23(16)40)20-14-38(2)37-24(20)28(31,32)33/h12-13,17,20,25,34,36H,3-11,14-15H2,1-2H3,(H,35,41)/b34-26+
InChIKeySOAXYWXSQJYQKU-JJNGWGCYSA-N
XLogP3.77
TPSA121.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.70
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-methyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398799
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090309
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091286
5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690075
6-(4-fluoro-1,1-dioxothian-4-yl)-7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1H-quinazolin-2-one
CID 163257269
4-amino-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090765
5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162617902
5-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162617925
4-amino-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide;propan-2-ylcyclopropane
CID 145090764

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139398410) is 5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCS(=O)(=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(C3CN(C)N=C3C(F)(F)F)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is SOAXYWXSQJYQKU-JJNGWGCYSA-N. The full InChI is InChI=1S/C28H36F5N7O3S/c1-35-27(41)39-9-5-22(36-17-6-10-44(42,43)11-7-17)21(15-39)26(34)40-8-3-4-16-12-18(19(25(29)30)13-23(16)40)20-14-38(2)37-24(20)28(31,32)33/h12-13,17,20,25,34,36H,3-11,14-15H2,1-2H3,(H,35,41)/b34-26+.
What are the key properties of 5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 645.70 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139398410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).