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

C48H53F2N11O2S — CID 171506678

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C48H53F2N11O2S/c1-4-59-41-10-7-30(20-37(41)35-9-8-31(22-44(35)59)40-28-64-29-53-40)24-52-15-11-45(62)57-17-12-34(13-18-57)61-42-14-19-58(48(63)51-2)27-39(42)47(55-61)60-16-5-6-32-21-36(33-25-54-56(3)26-33)38(46(49)50)23-43(32)60/h7-10,20-23,25-26,28-29,34,46,52H,4-6,11-19,24,27H2,1-3H3,(H,51,63)
InChIKeyBXTOZRQMLVWMHD-UHFFFAOYSA-N
MW886.09 g/mol
LogP8.60
Rot. Bonds11

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 171506678) has the molecular formula C48H53F2N11O2S and a molecular weight of 886.09 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID171506678
Molecular FormulaC48H53F2N11O2S
Molecular Weight886.09 g/mol
Exact Mass885.41
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCCn1c2ccc(CNCCC(=O)N3CCC(n4nc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)c5c4CCN(C(=O)NC)C5)CC3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C48H53F2N11O2S/c1-4-59-41-10-7-30(20-37(41)35-9-8-31(22-44(35)59)40-28-64-29-53-40)24-52-15-11-45(62)57-17-12-34(13-18-57)61-42-14-19-58(48(63)51-2)27-39(42)47(55-61)60-16-5-6-32-21-36(33-25-54-56(3)26-33)38(46(49)50)23-43(32)60/h7-10,20-23,25-26,28-29,34,46,52H,4-6,11-19,24,27H2,1-3H3,(H,51,63)
InChIKeyBXTOZRQMLVWMHD-UHFFFAOYSA-N
XLogP8.60
TPSA121.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.09
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 171506678) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CCn1c2ccc(CNCCC(=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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is BXTOZRQMLVWMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53F2N11O2S/c1-4-59-41-10-7-30(20-37(41)35-9-8-31(22-44(35)59)40-28-64-29-53-40)24-52-15-11-45(62)57-17-12-34(13-18-57)61-42-14-19-58(48(63)51-2)27-39(42)47(55-61)60-16-5-6-32-21-36(33-25-54-56(3)26-33)38(46(49)50)23-43(32)60/h7-10,20-23,25-26,28-29,34,46,52H,4-6,11-19,24,27H2,1-3H3,(H,51,63).
What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[3-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]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-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 886.09 g/mol, XLogP of 8.60, 11 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-[3-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]propanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 171506678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).