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

C27H35F2N7O3S — CID 145090309

IUPAC5-[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
SMILES[H]/N=C(\C1=C(NC2CCS(=O)(=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C27H35F2N7O3S/c1-31-27(37)35-9-5-23(33-19-6-10-40(38,39)11-7-19)22(16-35)26(30)36-8-3-4-17-12-20(18-14-32-34(2)15-18)21(25(28)29)13-24(17)36/h12-15,19,25,30,33H,3-11,16H2,1-2H3,(H,31,37)/b30-26+
InChIKeyMQKFABCQBHUGAJ-URGPHPNLSA-N
MW575.69 g/mol
LogP3.22
Rot. Bonds5

About 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

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 (PubChem CID 145090309) has the molecular formula C27H35F2N7O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID145090309
Molecular FormulaC27H35F2N7O3S
Molecular Weight575.69 g/mol
Exact Mass575.25
IUPAC Name5-[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
SMILES[H]/N=C(\C1=C(NC2CCS(=O)(=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C27H35F2N7O3S/c1-31-27(37)35-9-5-23(33-19-6-10-40(38,39)11-7-19)22(16-35)26(30)36-8-3-4-17-12-20(18-14-32-34(2)15-18)21(25(28)29)13-24(17)36/h12-15,19,25,30,33H,3-11,16H2,1-2H3,(H,31,37)/b30-26+
InChIKeyMQKFABCQBHUGAJ-URGPHPNLSA-N
XLogP3.22
TPSA123.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 53.22
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

CID 121373365
CID 121373365
4-(3-(7-(difluoromethyl)-6-(1,5-dimethyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)tetrahydro-2H-thiopyran 1,1-dioxide
CID 121365522
3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121373050
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(1-methylsulfonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121373342
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121373350
1-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373355
3-[7-(difluoromethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121382908
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
4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one
CID 139398215
4-[(1-acetylpiperidin-4-yl)amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 139398324
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398348
4-[(1-acetylpiperidin-4-yl)amino]-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 139398409

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C1=C(NC2CCS(=O)(=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 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?
The InChIKey is MQKFABCQBHUGAJ-URGPHPNLSA-N. The full InChI is InChI=1S/C27H35F2N7O3S/c1-31-27(37)35-9-5-23(33-19-6-10-40(38,39)11-7-19)22(16-35)26(30)36-8-3-4-17-12-20(18-14-32-34(2)15-18)21(25(28)29)13-24(17)36/h12-15,19,25,30,33H,3-11,16H2,1-2H3,(H,31,37)/b30-26+.
What are the key properties of 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?
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 has a molecular weight of 575.69 g/mol, XLogP of 3.22, 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-(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 is sourced from PubChem (CID 145090309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).