3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C52H61F2N11O4S — CID 171506655

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCCOCCOCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C52H61F2N11O4S/c1-4-63-45-10-7-34(24-41(45)39-9-8-35(26-48(39)63)44-32-70-33-57-44)28-56-15-21-69-23-22-68-20-14-49(66)61-17-11-38(12-18-61)65-46-13-19-62(52(67)55-2)31-43(46)51(59-65)64-16-5-6-36-25-40(37-29-58-60(3)30-37)42(50(53)54)27-47(36)64/h7-10,24-27,29-30,32-33,38,50,56H,4-6,11-23,28,31H2,1-3H3,(H,55,67)
InChIKeyOYFVKWUOADLVDT-UHFFFAOYSA-N
MW974.20 g/mol
LogP8.63
Rot. Bonds17

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 171506655) has the molecular formula C52H61F2N11O4S and a molecular weight of 974.20 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID171506655
Molecular FormulaC52H61F2N11O4S
Molecular Weight974.20 g/mol
Exact Mass973.46
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCCOCCOCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C52H61F2N11O4S/c1-4-63-45-10-7-34(24-41(45)39-9-8-35(26-48(39)63)44-32-70-33-57-44)28-56-15-21-69-23-22-68-20-14-49(66)61-17-11-38(12-18-61)65-46-13-19-62(52(67)55-2)31-43(46)51(59-65)64-16-5-6-36-25-40(37-29-58-60(3)30-37)42(50(53)54)27-47(36)64/h7-10,24-27,29-30,32-33,38,50,56H,4-6,11-23,28,31H2,1-3H3,(H,55,67)
InChIKeyOYFVKWUOADLVDT-UHFFFAOYSA-N
XLogP8.63
TPSA139.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.20
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 171506655) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CCn1c2ccc(CNCCOCCOCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21.
What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is OYFVKWUOADLVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61F2N11O4S/c1-4-63-45-10-7-34(24-41(45)39-9-8-35(26-48(39)63)44-32-70-33-57-44)28-56-15-21-69-23-22-68-20-14-49(66)61-17-11-38(12-18-61)65-46-13-19-62(52(67)55-2)31-43(46)51(59-65)64-16-5-6-36-25-40(37-29-58-60(3)30-37)42(50(53)54)27-47(36)64/h7-10,24-27,29-30,32-33,38,50,56H,4-6,11-23,28,31H2,1-3H3,(H,55,67).
What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 974.20 g/mol, XLogP of 8.63, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 171506655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).