1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide

C55H57N13O4 — CID 123167098

IUPAC1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide
SMILESCOc1ccc2cc(CN3CCC(CC#N)(n4cc(C(=O)Nc5ccc(Nc6nn(C7(CC#N)CCN(Cc8ccc(NC(C)=O)cc8)CC7)cc6C(N)=O)cc5)c(Nc5ccccc5)n4)CC3)ccc2c1
InChIInChI=1S/C55H57N13O4/c1-38(69)59-44-13-9-39(10-14-44)34-65-28-22-54(20-26-56,23-29-65)67-36-48(50(58)70)51(63-67)61-45-15-17-46(18-16-45)62-53(71)49-37-68(64-52(49)60-43-6-4-3-5-7-43)55(21-27-57)24-30-66(31-25-55)35-40-8-11-42-33-47(72-2)19-12-41(42)32-40/h3-19,32-33,36-37H,20-25,28-31,34-35H2,1-2H3,(H2,58,70)(H,59,69)(H,60,64)(H,61,63)(H,62,71)
InChIKeyKYWOPMRUFVEUQV-UHFFFAOYSA-N
MW964.15 g/mol
LogP8.85
Rot. Bonds17

About 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide

1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide (PubChem CID 123167098) has the molecular formula C55H57N13O4 and a molecular weight of 964.15 g/mol. Its IUPAC name is 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide
PubChem CID123167098
Molecular FormulaC55H57N13O4
Molecular Weight964.15 g/mol
Exact Mass963.47
IUPAC Name1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide
SMILESCOc1ccc2cc(CN3CCC(CC#N)(n4cc(C(=O)Nc5ccc(Nc6nn(C7(CC#N)CCN(Cc8ccc(NC(C)=O)cc8)CC7)cc6C(N)=O)cc5)c(Nc5ccccc5)n4)CC3)ccc2c1
InChIInChI=1S/C55H57N13O4/c1-38(69)59-44-13-9-39(10-14-44)34-65-28-22-54(20-26-56,23-29-65)67-36-48(50(58)70)51(63-67)61-45-15-17-46(18-16-45)62-53(71)49-37-68(64-52(49)60-43-6-4-3-5-7-43)55(21-27-57)24-30-66(31-25-55)35-40-8-11-42-33-47(72-2)19-12-41(42)32-40/h3-19,32-33,36-37H,20-25,28-31,34-35H2,1-2H3,(H2,58,70)(H,59,69)(H,60,64)(H,61,63)(H,62,71)
InChIKeyKYWOPMRUFVEUQV-UHFFFAOYSA-N
XLogP8.85
TPSA224.28 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.15
LogP ≤ 58.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide with MolForge

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Related Compounds

3-Anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89473504
5-Amino-3-(6-methoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrazole-4-carboxamide;1-[(1-methylpiperidin-4-yl)methyl]pyrazole-4-carboxamide
CID 117704374
N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 145394449
N-[(6-methoxynaphthalen-2-yl)methyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 136119244
6-[(6-methoxynaphthalen-2-yl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166210200
6-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166214960

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide (CID 123167098) is 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide is COc1ccc2cc(CN3CCC(CC#N)(n4cc(C(=O)Nc5ccc(Nc6nn(C7(CC#N)CCN(Cc8ccc(NC(C)=O)cc8)CC7)cc6C(N)=O)cc5)c(Nc5ccccc5)n4)CC3)ccc2c1.
What is the InChIKey of 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide?
The InChIKey is KYWOPMRUFVEUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57N13O4/c1-38(69)59-44-13-9-39(10-14-44)34-65-28-22-54(20-26-56,23-29-65)67-36-48(50(58)70)51(63-67)61-45-15-17-46(18-16-45)62-53(71)49-37-68(64-52(49)60-43-6-4-3-5-7-43)55(21-27-57)24-30-66(31-25-55)35-40-8-11-42-33-47(72-2)19-12-41(42)32-40/h3-19,32-33,36-37H,20-25,28-31,34-35H2,1-2H3,(H2,58,70)(H,59,69)(H,60,64)(H,61,63)(H,62,71).
What are the key properties of 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide?
1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide has a molecular weight of 964.15 g/mol, XLogP of 8.85, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 123167098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).