5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

C38H44ClN7O3 — CID 162644000

IUPAC5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)cnn1-c1ccccc1
InChIInChI=1S/C38H44ClN7O3/c39-30-16-18-31(19-17-30)44-21-23-45(24-22-44)38(49)34(20-13-27-7-3-1-4-8-27)43-36(47)29-14-11-28(12-15-29)25-41-37(48)33-26-42-46(35(33)40)32-9-5-2-6-10-32/h2,5-6,9-12,14-19,26-27,34H,1,3-4,7-8,13,20-25,40H2,(H,41,48)(H,43,47)/t34-/m0/s1
InChIKeyHPAAWJRAXUPGPP-UMSFTDKQSA-N
MW682.27 g/mol
LogP5.85
Rot. Bonds11

About 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 162644000) has the molecular formula C38H44ClN7O3 and a molecular weight of 682.27 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID162644000
Molecular FormulaC38H44ClN7O3
Molecular Weight682.27 g/mol
Exact Mass681.32
IUPAC Name5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)cnn1-c1ccccc1
InChIInChI=1S/C38H44ClN7O3/c39-30-16-18-31(19-17-30)44-21-23-45(24-22-44)38(49)34(20-13-27-7-3-1-4-8-27)43-36(47)29-14-11-28(12-15-29)25-41-37(48)33-26-42-46(35(33)40)32-9-5-2-6-10-32/h2,5-6,9-12,14-19,26-27,34H,1,3-4,7-8,13,20-25,40H2,(H,41,48)(H,43,47)/t34-/m0/s1
InChIKeyHPAAWJRAXUPGPP-UMSFTDKQSA-N
XLogP5.85
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.27
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide with MolForge

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Related Compounds

5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 139030333
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CID 134141966
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112763066
N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 155566444
5-amino-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 95807304
4-chloro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55447451
N-[(4-chlorophenyl)methyl]-1-phenylpiperidine-4-carboxamide
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4-chloro-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 112760576
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 60516632
ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363442
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
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CID 155530054

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 162644000) is 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)cnn1-c1ccccc1.
What is the InChIKey of 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is HPAAWJRAXUPGPP-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H44ClN7O3/c39-30-16-18-31(19-17-30)44-21-23-45(24-22-44)38(49)34(20-13-27-7-3-1-4-8-27)43-36(47)29-14-11-28(12-15-29)25-41-37(48)33-26-42-46(35(33)40)32-9-5-2-6-10-32/h2,5-6,9-12,14-19,26-27,34H,1,3-4,7-8,13,20-25,40H2,(H,41,48)(H,43,47)/t34-/m0/s1.
What are the key properties of 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 682.27 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 162644000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).