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

C26H33F2N7O2 — CID 139398767

IUPAC5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(N[C@H]2CCOC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C26H33F2N7O2/c1-30-26(36)34-8-5-22(32-18-6-9-37-15-18)21(14-34)25(29)35-7-3-4-16-10-19(17-12-31-33(2)13-17)20(24(27)28)11-23(16)35/h10-13,18,24,29,32H,3-9,14-15H2,1-2H3,(H,30,36)/b29-25+/t18-/m0/s1
InChIKeyAPAQZMYKPBVACH-KAYFCYQFSA-N
MW513.59 g/mol
LogP3.43
Rot. Bonds5

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

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139398767) has the molecular formula C26H33F2N7O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-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]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID139398767
Molecular FormulaC26H33F2N7O2
Molecular Weight513.59 g/mol
Exact Mass513.27
IUPAC Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(N[C@H]2CCOC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C26H33F2N7O2/c1-30-26(36)34-8-5-22(32-18-6-9-37-15-18)21(14-34)25(29)35-7-3-4-16-10-19(17-12-31-33(2)13-17)20(24(27)28)11-23(16)35/h10-13,18,24,29,32H,3-9,14-15H2,1-2H3,(H,30,36)/b29-25+/t18-/m0/s1
InChIKeyAPAQZMYKPBVACH-KAYFCYQFSA-N
XLogP3.43
TPSA98.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Gne-781
CID 132275066
CID 121372947
CID 121372947
1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
CID 132451787
1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 137646519
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-ethyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 137647118
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,N-dimethyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 137656667
3-[(3S)-7-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121372814
N-methyl-3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121372816
3-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121372821
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121373320
3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121373363
3-[7-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121373364

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-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]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139398767) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-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]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-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]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(N[C@H]2CCOC2)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]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is APAQZMYKPBVACH-KAYFCYQFSA-N. The full InChI is InChI=1S/C26H33F2N7O2/c1-30-26(36)34-8-5-22(32-18-6-9-37-15-18)21(14-34)25(29)35-7-3-4-16-10-19(17-12-31-33(2)13-17)20(24(27)28)11-23(16)35/h10-13,18,24,29,32H,3-9,14-15H2,1-2H3,(H,30,36)/b29-25+/t18-/m0/s1.
What are the key properties of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139398767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).