3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide

C19H29N5O2 — CID 136653803

About 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide

3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide (PubChem CID 136653803) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 136653803
• Molecular Formula: C19H29N5O2
• Molecular Weight: 359.47 g/mol
• Exact Mass: 359.23
• IUPAC Name: 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
• SMILES: O=C(C=Cc1cnc(N[C@@H]2CCN(CCC3CCCCC3)C2)cn1)NO
• InChI: InChI=1S/C19H29N5O2/c25-19(23-26)7-6-16-12-21-18(13-20-16)22-17-9-11-24(14-17)10-8-15-4-2-1-3-5-15/h6-7,12-13,15,17,26H,1-5,8-11,14H2,(H,21,22)(H,23,25)/t17-/m1/s1
• InChIKey: VAGJBDABKVUNMS-QGZVFWFLSA-N
• XLogP: 2.45
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.47
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide (CID 136653803) is 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide?

The canonical SMILES for 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide is O=C(C=Cc1cnc(N[C@@H]2CCN(CCC3CCCCC3)C2)cn1)NO.

What is the InChIKey of 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide?

The InChIKey is VAGJBDABKVUNMS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H29N5O2/c25-19(23-26)7-6-16-12-21-18(13-20-16)22-17-9-11-24(14-17)10-8-15-4-2-1-3-5-15/h6-7,12-13,15,17,26H,1-5,8-11,14H2,(H,21,22)(H,23,25)/t17-/m1/s1.

What are the key properties of 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide?

3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide has a molecular weight of 359.47 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 136653803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).