N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide

C26H31N5O3 — CID 90301565

About N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide

N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide (PubChem CID 90301565) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
• PubChem CID: 90301565
• Molecular Formula: C26H31N5O3
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.24
• IUPAC Name: N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
• SMILES: COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(NC(C)=O)cc3)cc2C#N)C[C@H]1C
• InChI: InChI=1S/C26H31N5O3/c1-17-16-30(11-12-31(17)24(33)10-13-34-3)26-21(15-27)14-23(25(29-26)20-4-5-20)19-6-8-22(9-7-19)28-18(2)32/h6-9,14,17,20H,4-5,10-13,16H2,1-3H3,(H,28,32)/t17-/m1/s1
• InChIKey: BBFUUCMKRFPDDE-QGZVFWFLSA-N
• XLogP: 3.53
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide?

The IUPAC name of N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide (CID 90301565) is N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide?

The canonical SMILES for N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(NC(C)=O)cc3)cc2C#N)C[C@H]1C.

What is the InChIKey of N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide?

The InChIKey is BBFUUCMKRFPDDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17-16-30(11-12-31(17)24(33)10-13-34-3)26-21(15-27)14-23(25(29-26)20-4-5-20)19-6-8-22(9-7-19)28-18(2)32/h6-9,14,17,20H,4-5,10-13,16H2,1-3H3,(H,28,32)/t17-/m1/s1.

What are the key properties of N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide?

N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide is sourced from PubChem (CID 90301565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).