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

C58H73F2N11O7S — CID 171506648

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCOCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C58H73F2N11O7S/c1-4-69-51-10-7-40(30-47(51)45-9-8-41(32-54(45)69)50-38-79-39-63-50)34-62-15-21-75-23-25-77-27-29-78-28-26-76-24-22-74-20-14-55(72)67-17-11-44(12-18-67)71-52-13-19-68(58(73)61-2)37-49(52)57(65-71)70-16-5-6-42-31-46(43-35-64-66(3)36-43)48(56(59)60)33-53(42)70/h7-10,30-33,35-36,38-39,44,56,62H,4-6,11-29,34,37H2,1-3H3,(H,61,73)
InChIKeyVTLWNWAMFQOVKN-UHFFFAOYSA-N
MW1106.35 g/mol
LogP8.68
Rot. Bonds26

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 171506648) has the molecular formula C58H73F2N11O7S and a molecular weight of 1106.35 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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID171506648
Molecular FormulaC58H73F2N11O7S
Molecular Weight1106.35 g/mol
Exact Mass1105.54
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCOCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C58H73F2N11O7S/c1-4-69-51-10-7-40(30-47(51)45-9-8-41(32-54(45)69)50-38-79-39-63-50)34-62-15-21-75-23-25-77-27-29-78-28-26-76-24-22-74-20-14-55(72)67-17-11-44(12-18-67)71-52-13-19-68(58(73)61-2)37-49(52)57(65-71)70-16-5-6-42-31-46(43-35-64-66(3)36-43)48(56(59)60)33-53(42)70/h7-10,30-33,35-36,38-39,44,56,62H,4-6,11-29,34,37H2,1-3H3,(H,61,73)
InChIKeyVTLWNWAMFQOVKN-UHFFFAOYSA-N
XLogP8.68
TPSA167.53 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.35
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 171506648) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CCn1c2ccc(CNCCOCCOCCOCCOCCOCCC(=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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is VTLWNWAMFQOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H73F2N11O7S/c1-4-69-51-10-7-40(30-47(51)45-9-8-41(32-54(45)69)50-38-79-39-63-50)34-62-15-21-75-23-25-77-27-29-78-28-26-76-24-22-74-20-14-55(72)67-17-11-44(12-18-67)71-52-13-19-68(58(73)61-2)37-49(52)57(65-71)70-16-5-6-42-31-46(43-35-64-66(3)36-43)48(56(59)60)33-53(42)70/h7-10,30-33,35-36,38-39,44,56,62H,4-6,11-29,34,37H2,1-3H3,(H,61,73).
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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 1106.35 g/mol, XLogP of 8.68, 26 rotatable bonds, 2 hydrogen bond donors, and 16 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-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 171506648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).