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

C54H65F2N11O5S — CID 171506702

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C54H65F2N11O5S/c1-4-65-47-10-7-36(26-43(47)41-9-8-37(28-50(41)65)46-34-73-35-59-46)30-58-15-21-71-23-25-72-24-22-70-20-14-51(68)63-17-11-40(12-18-63)67-48-13-19-64(54(69)57-2)33-45(48)53(61-67)66-16-5-6-38-27-42(39-31-60-62(3)32-39)44(52(55)56)29-49(38)66/h7-10,26-29,31-32,34-35,40,52,58H,4-6,11-25,30,33H2,1-3H3,(H,57,69)
InChIKeyGZQGWQWTZSVUAK-UHFFFAOYSA-N
MW1018.25 g/mol
LogP8.65
Rot. Bonds20

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 171506702) has the molecular formula C54H65F2N11O5S and a molecular weight of 1018.25 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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID171506702
Molecular FormulaC54H65F2N11O5S
Molecular Weight1018.25 g/mol
Exact Mass1017.49
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C54H65F2N11O5S/c1-4-65-47-10-7-36(26-43(47)41-9-8-37(28-50(41)65)46-34-73-35-59-46)30-58-15-21-71-23-25-72-24-22-70-20-14-51(68)63-17-11-40(12-18-63)67-48-13-19-64(54(69)57-2)33-45(48)53(61-67)66-16-5-6-38-27-42(39-31-60-62(3)32-39)44(52(55)56)29-49(38)66/h7-10,26-29,31-32,34-35,40,52,58H,4-6,11-25,30,33H2,1-3H3,(H,57,69)
InChIKeyGZQGWQWTZSVUAK-UHFFFAOYSA-N
XLogP8.65
TPSA149.07 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.25
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 171506702) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[2-[2-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CCn1c2ccc(CNCCOCCOCCOCCC(=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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is GZQGWQWTZSVUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65F2N11O5S/c1-4-65-47-10-7-36(26-43(47)41-9-8-37(28-50(41)65)46-34-73-35-59-46)30-58-15-21-71-23-25-72-24-22-70-20-14-51(68)63-17-11-40(12-18-63)67-48-13-19-64(54(69)57-2)33-45(48)53(61-67)66-16-5-6-38-27-42(39-31-60-62(3)32-39)44(52(55)56)29-49(38)66/h7-10,26-29,31-32,34-35,40,52,58H,4-6,11-25,30,33H2,1-3H3,(H,57,69).
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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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 1018.25 g/mol, XLogP of 8.65, 20 rotatable bonds, 2 hydrogen bond donors, and 14 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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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 171506702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).