2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C20H25F3N6O3 — CID 122673972

About 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122673972) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 122673972
• Molecular Formula: C20H25F3N6O3
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.19
• IUPAC Name: 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](Nc2cnc3[nH]cc(C(=O)NCCCC(F)(F)F)c3n2)[C@H](OC)C1
• InChI: InChI=1S/C20H25F3N6O3/c1-3-16(30)29-8-5-13(14(11-29)32-2)27-15-10-26-18-17(28-15)12(9-25-18)19(31)24-7-4-6-20(21,22)23/h3,9-10,13-14H,1,4-8,11H2,2H3,(H,24,31)(H,25,26)(H,27,28)/t13-,14+/m0/s1
• InChIKey: HLAHLYRLXZJPBM-UONOGXRCSA-N
• XLogP: 2.24
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122673972) is 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CC[C@H](Nc2cnc3[nH]cc(C(=O)NCCCC(F)(F)F)c3n2)[C@H](OC)C1.

What is the InChIKey of 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is HLAHLYRLXZJPBM-UONOGXRCSA-N. The full InChI is InChI=1S/C20H25F3N6O3/c1-3-16(30)29-8-5-13(14(11-29)32-2)27-15-10-26-18-17(28-15)12(9-25-18)19(31)24-7-4-6-20(21,22)23/h3,9-10,13-14H,1,4-8,11H2,2H3,(H,24,31)(H,25,26)(H,27,28)/t13-,14+/m0/s1.

What are the key properties of 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122673972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).