[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone

C27H33N5O2 — CID 118878838

About [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone

[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone (PubChem CID 118878838) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone
• PubChem CID: 118878838
• Molecular Formula: C27H33N5O2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.26
• IUPAC Name: [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone
• SMILES: COc1cc(C(=O)N2CCCC2c2cccc(NC3CCN(C)CC3)c2)ccc1-c1cn[nH]c1
• InChI: InChI=1S/C27H33N5O2/c1-31-13-10-22(11-14-31)30-23-6-3-5-19(15-23)25-7-4-12-32(25)27(33)20-8-9-24(26(16-20)34-2)21-17-28-29-18-21/h3,5-6,8-9,15-18,22,25,30H,4,7,10-14H2,1-2H3,(H,28,29)
• InChIKey: JXKOZTFRXXICFH-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone (CID 118878838) is [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCCC2c2cccc(NC3CCN(C)CC3)c2)ccc1-c1cn[nH]c1.

What is the InChIKey of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone?

The InChIKey is JXKOZTFRXXICFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-31-13-10-22(11-14-31)30-23-6-3-5-19(15-23)25-7-4-12-32(25)27(33)20-8-9-24(26(16-20)34-2)21-17-28-29-18-21/h3,5-6,8-9,15-18,22,25,30H,4,7,10-14H2,1-2H3,(H,28,29).

What are the key properties of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone?

[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 459.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118878838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).