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

C47H51F2N11O2S — CID 171506660

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C47H51F2N11O2S/c1-4-58-40-10-7-29(18-36(40)34-9-8-30(20-43(34)58)39-27-63-28-52-39)22-51-24-44(61)56-15-11-33(12-16-56)60-41-13-17-57(47(62)50-2)26-38(41)46(54-60)59-14-5-6-31-19-35(32-23-53-55(3)25-32)37(45(48)49)21-42(31)59/h7-10,18-21,23,25,27-28,33,45,51H,4-6,11-17,22,24,26H2,1-3H3,(H,50,62)
InChIKeyCUYPPLYONYRTCQ-UHFFFAOYSA-N
MW872.06 g/mol
LogP8.21
Rot. Bonds10

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]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-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 171506660) has the molecular formula C47H51F2N11O2S and a molecular weight of 872.06 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]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-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID171506660
Molecular FormulaC47H51F2N11O2S
Molecular Weight872.06 g/mol
Exact Mass871.39
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C47H51F2N11O2S/c1-4-58-40-10-7-29(18-36(40)34-9-8-30(20-43(34)58)39-27-63-28-52-39)22-51-24-44(61)56-15-11-33(12-16-56)60-41-13-17-57(47(62)50-2)26-38(41)46(54-60)59-14-5-6-31-19-35(32-23-53-55(3)25-32)37(45(48)49)21-42(31)59/h7-10,18-21,23,25,27-28,33,45,51H,4-6,11-17,22,24,26H2,1-3H3,(H,50,62)
InChIKeyCUYPPLYONYRTCQ-UHFFFAOYSA-N
XLogP8.21
TPSA121.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.06
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]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-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]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-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 171506660) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]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-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]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-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CCn1c2ccc(CNCC(=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-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is CUYPPLYONYRTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F2N11O2S/c1-4-58-40-10-7-29(18-36(40)34-9-8-30(20-43(34)58)39-27-63-28-52-39)22-51-24-44(61)56-15-11-33(12-16-56)60-41-13-17-57(47(62)50-2)26-38(41)46(54-60)59-14-5-6-31-19-35(32-23-53-55(3)25-32)37(45(48)49)21-42(31)59/h7-10,18-21,23,25,27-28,33,45,51H,4-6,11-17,22,24,26H2,1-3H3,(H,50,62).
What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]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-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 872.06 g/mol, XLogP of 8.21, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-[2-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]acetyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 171506660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).