N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide

C56H49F2N7O4S — CID 123225378

IUPACN-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2CCC(c3cccc(-c4ccccc4C(=O)N4CC(F)(F)CC4CNC(=O)c4cccc5cccnc45)c3)C(C)C2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIInChI=1S/C56H49F2N7O4S/c1-34-42(25-28-64(55(69)50-51(70-35(2)63-50)38-13-4-3-5-14-38)47(34)32-62-53(67)46-24-10-16-37-20-12-27-60-49(37)46)39-17-8-18-40(29-39)43-21-6-7-22-44(43)54(68)65-33-56(57,58)30-41(65)31-61-52(66)45-23-9-15-36-19-11-26-59-48(36)45/h3-24,26-27,29,34,41-42,47H,25,28,30-33H2,1-2H3,(H,61,66)(H,62,67)
InChIKeyNYKPLESMDWMDIF-UHFFFAOYSA-N
MW954.12 g/mol
LogP10.23
Rot. Bonds11

About N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide

N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 123225378) has the molecular formula C56H49F2N7O4S and a molecular weight of 954.12 g/mol. Its IUPAC name is N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID123225378
Molecular FormulaC56H49F2N7O4S
Molecular Weight954.12 g/mol
Exact Mass953.35
IUPAC NameN-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2CCC(c3cccc(-c4ccccc4C(=O)N4CC(F)(F)CC4CNC(=O)c4cccc5cccnc45)c3)C(C)C2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIInChI=1S/C56H49F2N7O4S/c1-34-42(25-28-64(55(69)50-51(70-35(2)63-50)38-13-4-3-5-14-38)47(34)32-62-53(67)46-24-10-16-37-20-12-27-60-49(37)46)39-17-8-18-40(29-39)43-21-6-7-22-44(43)54(68)65-33-56(57,58)30-41(65)31-61-52(66)45-23-9-15-36-19-11-26-59-48(36)45/h3-24,26-27,29,34,41-42,47H,25,28,30-33H2,1-2H3,(H,61,66)(H,62,67)
InChIKeyNYKPLESMDWMDIF-UHFFFAOYSA-N
XLogP10.23
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.12
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide (CID 123225378) is N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide is Cc1nc(C(=O)N2CCC(c3cccc(-c4ccccc4C(=O)N4CC(F)(F)CC4CNC(=O)c4cccc5cccnc45)c3)C(C)C2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1.
What is the InChIKey of N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is NYKPLESMDWMDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49F2N7O4S/c1-34-42(25-28-64(55(69)50-51(70-35(2)63-50)38-13-4-3-5-14-38)47(34)32-62-53(67)46-24-10-16-37-20-12-27-60-49(37)46)39-17-8-18-40(29-39)43-21-6-7-22-44(43)54(68)65-33-56(57,58)30-41(65)31-61-52(66)45-23-9-15-36-19-11-26-59-48(36)45/h3-24,26-27,29,34,41-42,47H,25,28,30-33H2,1-2H3,(H,61,66)(H,62,67).
What are the key properties of N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 954.12 g/mol, XLogP of 10.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,4-difluoro-1-[2-[3-[3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-[(quinoline-8-carbonylamino)methyl]piperidin-4-yl]phenyl]benzoyl]pyrrolidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 123225378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).