N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide

C27H27ClN6O5 — CID 59677004

IUPACN'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide
SMILESCOCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C27H27ClN6O5/c1-39-16-24(35)34-13-10-21(31-26(37)27(38)33-23-7-6-20(28)14-30-23)22(15-34)32-25(36)19-4-2-17(3-5-19)18-8-11-29-12-9-18/h2-9,11-12,14,21-22H,10,13,15-16H2,1H3,(H,31,37)(H,32,36)(H,30,33,38)/t21-,22+/m0/s1
InChIKeyBIKHEBVGALGMQO-FCHUYYIVSA-N
MW551.00 g/mol
LogP1.90
Rot. Bonds7

About N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide (PubChem CID 59677004) has the molecular formula C27H27ClN6O5 and a molecular weight of 551.00 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide
PubChem CID59677004
Molecular FormulaC27H27ClN6O5
Molecular Weight551.00 g/mol
Exact Mass550.17
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide
SMILESCOCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C27H27ClN6O5/c1-39-16-24(35)34-13-10-21(31-26(37)27(38)33-23-7-6-20(28)14-30-23)22(15-34)32-25(36)19-4-2-17(3-5-19)18-8-11-29-12-9-18/h2-9,11-12,14,21-22H,10,13,15-16H2,1H3,(H,31,37)(H,32,36)(H,30,33,38)/t21-,22+/m0/s1
InChIKeyBIKHEBVGALGMQO-FCHUYYIVSA-N
XLogP1.90
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.00
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide?
The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide (CID 59677004) is N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide is COCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2ccc(-c3ccncc3)cc2)C1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide?
The InChIKey is BIKHEBVGALGMQO-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H27ClN6O5/c1-39-16-24(35)34-13-10-21(31-26(37)27(38)33-23-7-6-20(28)14-30-23)22(15-34)32-25(36)19-4-2-17(3-5-19)18-8-11-29-12-9-18/h2-9,11-12,14,21-22H,10,13,15-16H2,1H3,(H,31,37)(H,32,36)(H,30,33,38)/t21-,22+/m0/s1.
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide?
N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide has a molecular weight of 551.00 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide is sourced from PubChem (CID 59677004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).