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

C56H69F2N11O6S — CID 171506706

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C56H69F2N11O6S/c1-4-67-49-10-7-38(28-45(49)43-9-8-39(30-52(43)67)48-36-76-37-61-48)32-60-15-21-73-23-25-75-27-26-74-24-22-72-20-14-53(70)65-17-11-42(12-18-65)69-50-13-19-66(56(71)59-2)35-47(50)55(63-69)68-16-5-6-40-29-44(41-33-62-64(3)34-41)46(54(57)58)31-51(40)68/h7-10,28-31,33-34,36-37,42,54,60H,4-6,11-27,32,35H2,1-3H3,(H,59,71)
InChIKeyQDVYDWYNYZVVPC-UHFFFAOYSA-N
MW1062.30 g/mol
LogP8.66
Rot. Bonds23

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 171506706) has the molecular formula C56H69F2N11O6S and a molecular weight of 1062.30 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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID171506706
Molecular FormulaC56H69F2N11O6S
Molecular Weight1062.30 g/mol
Exact Mass1061.51
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C56H69F2N11O6S/c1-4-67-49-10-7-38(28-45(49)43-9-8-39(30-52(43)67)48-36-76-37-61-48)32-60-15-21-73-23-25-75-27-26-74-24-22-72-20-14-53(70)65-17-11-42(12-18-65)69-50-13-19-66(56(71)59-2)35-47(50)55(63-69)68-16-5-6-40-29-44(41-33-62-64(3)34-41)46(54(57)58)31-51(40)68/h7-10,28-31,33-34,36-37,42,54,60H,4-6,11-27,32,35H2,1-3H3,(H,59,71)
InChIKeyQDVYDWYNYZVVPC-UHFFFAOYSA-N
XLogP8.66
TPSA158.30 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.30
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 171506706) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CCn1c2ccc(CNCCOCCOCCOCCOCCC(=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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is QDVYDWYNYZVVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69F2N11O6S/c1-4-67-49-10-7-38(28-45(49)43-9-8-39(30-52(43)67)48-36-76-37-61-48)32-60-15-21-73-23-25-75-27-26-74-24-22-72-20-14-53(70)65-17-11-42(12-18-65)69-50-13-19-66(56(71)59-2)35-47(50)55(63-69)68-16-5-6-40-29-44(41-33-62-64(3)34-41)46(54(57)58)31-51(40)68/h7-10,28-31,33-34,36-37,42,54,60H,4-6,11-27,32,35H2,1-3H3,(H,59,71).
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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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 1062.30 g/mol, XLogP of 8.66, 23 rotatable bonds, 2 hydrogen bond donors, and 15 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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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 171506706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).