5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide

C30H42ClN5O3 — CID 129226767

IUPAC5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide
SMILESCOc1cccc(Cl)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIInChI=1S/C30H42ClN5O3/c1-39-27-14-8-13-24(31)29(27)26-20-25(34-36(26)23-11-3-4-12-23)30(38)33-22(15-18-35-16-5-2-6-17-35)19-28(37)32-21-9-7-10-21/h8,13-14,20-23H,2-7,9-12,15-19H2,1H3,(H,32,37)(H,33,38)/t22-/m0/s1
InChIKeyVLKLYVMXPCONDM-QFIPXVFZSA-N
MW556.15 g/mol
LogP5.36
Rot. Bonds11

About 5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide

5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide (PubChem CID 129226767) has the molecular formula C30H42ClN5O3 and a molecular weight of 556.15 g/mol. Its IUPAC name is 5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide
PubChem CID129226767
Molecular FormulaC30H42ClN5O3
Molecular Weight556.15 g/mol
Exact Mass555.30
IUPAC Name5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide
SMILESCOc1cccc(Cl)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIInChI=1S/C30H42ClN5O3/c1-39-27-14-8-13-24(31)29(27)26-20-25(34-36(26)23-11-3-4-12-23)30(38)33-22(15-18-35-16-5-2-6-17-35)19-28(37)32-21-9-7-10-21/h8,13-14,20-23H,2-7,9-12,15-19H2,1H3,(H,32,37)(H,33,38)/t22-/m0/s1
InChIKeyVLKLYVMXPCONDM-QFIPXVFZSA-N
XLogP5.36
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.15
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?
The IUPAC name of 5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide (CID 129226767) is 5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?
The canonical SMILES for 5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide is COc1cccc(Cl)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1.
What is the InChIKey of 5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?
The InChIKey is VLKLYVMXPCONDM-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H42ClN5O3/c1-39-27-14-8-13-24(31)29(27)26-20-25(34-36(26)23-11-3-4-12-23)30(38)33-22(15-18-35-16-5-2-6-17-35)19-28(37)32-21-9-7-10-21/h8,13-14,20-23H,2-7,9-12,15-19H2,1H3,(H,32,37)(H,33,38)/t22-/m0/s1.
What are the key properties of 5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide?
5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide has a molecular weight of 556.15 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide is sourced from PubChem (CID 129226767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).