N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

C26H25ClN8O3 — CID 170719963

About N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 170719963) has the molecular formula C26H25ClN8O3 and a molecular weight of 532.99 g/mol. Its IUPAC name is N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
• PubChem CID: 170719963
• Molecular Formula: C26H25ClN8O3
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.17
• IUPAC Name: N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
• SMILES: C=CC(=O)N[C@H]1C[C@@H](c2nc(-c3ccc(NC(=O)c4cccc(-c5ccn[nH]5)n4)c(Cl)c3)no2)CN(C)C1
• InChI: InChI=1S/C26H25ClN8O3/c1-3-23(36)29-17-11-16(13-35(2)14-17)26-32-24(34-38-26)15-7-8-19(18(27)12-15)31-25(37)22-6-4-5-20(30-22)21-9-10-28-33-21/h3-10,12,16-17H,1,11,13-14H2,2H3,(H,28,33)(H,29,36)(H,31,37)/t16-,17+/m1/s1
• InChIKey: LREMETVRBMEZMK-SJORKVTESA-N
• XLogP: 3.52
• TPSA: 141.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 170719963) is N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is C=CC(=O)N[C@H]1C[C@@H](c2nc(-c3ccc(NC(=O)c4cccc(-c5ccn[nH]5)n4)c(Cl)c3)no2)CN(C)C1.

What is the InChIKey of N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The InChIKey is LREMETVRBMEZMK-SJORKVTESA-N. The full InChI is InChI=1S/C26H25ClN8O3/c1-3-23(36)29-17-11-16(13-35(2)14-17)26-32-24(34-38-26)15-7-8-19(18(27)12-15)31-25(37)22-6-4-5-20(30-22)21-9-10-28-33-21/h3-10,12,16-17H,1,11,13-14H2,2H3,(H,28,33)(H,29,36)(H,31,37)/t16-,17+/m1/s1.

What are the key properties of N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 532.99 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 170719963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).