6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid

C33H39ClN6O4 — CID 59458078

IUPAC6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccc(C(=O)O)cn3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C33H39ClN6O4/c1-21-17-29(34)37-23(3)30(21)31(41)35-14-11-22(2)38-15-12-27(13-16-38)40-28(24-7-5-4-6-8-24)20-39(33(40)44)19-26-10-9-25(18-36-26)32(42)43/h4-10,17-18,22,27-28H,11-16,19-20H2,1-3H3,(H,35,41)(H,42,43)/t22?,28-/m0/s1
InChIKeyIOVDWGFEVNXOHW-WNWQKLGWSA-N
MW619.17 g/mol
LogP5.10
Rot. Bonds10

About 6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid

6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 59458078) has the molecular formula C33H39ClN6O4 and a molecular weight of 619.17 g/mol. Its IUPAC name is 6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID59458078
Molecular FormulaC33H39ClN6O4
Molecular Weight619.17 g/mol
Exact Mass618.27
IUPAC Name6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccc(C(=O)O)cn3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C33H39ClN6O4/c1-21-17-29(34)37-23(3)30(21)31(41)35-14-11-22(2)38-15-12-27(13-16-38)40-28(24-7-5-4-6-8-24)20-39(33(40)44)19-26-10-9-25(18-36-26)32(42)43/h4-10,17-18,22,27-28H,11-16,19-20H2,1-3H3,(H,35,41)(H,42,43)/t22?,28-/m0/s1
InChIKeyIOVDWGFEVNXOHW-WNWQKLGWSA-N
XLogP5.10
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.17
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid (CID 59458078) is 6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccc(C(=O)O)cn3)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is IOVDWGFEVNXOHW-WNWQKLGWSA-N. The full InChI is InChI=1S/C33H39ClN6O4/c1-21-17-29(34)37-23(3)30(21)31(41)35-14-11-22(2)38-15-12-27(13-16-38)40-28(24-7-5-4-6-8-24)20-39(33(40)44)19-26-10-9-25(18-36-26)32(42)43/h4-10,17-18,22,27-28H,11-16,19-20H2,1-3H3,(H,35,41)(H,42,43)/t22?,28-/m0/s1.
What are the key properties of 6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid?
6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 619.17 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59458078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).