3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide

C22H29Cl2FN10O2 — CID 58767376

About 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide

3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide (PubChem CID 58767376) has the molecular formula C22H29Cl2FN10O2 and a molecular weight of 555.45 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide.

Molecular Properties

• Compound Name: 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide
• PubChem CID: 58767376
• Molecular Formula: C22H29Cl2FN10O2
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.18
• IUPAC Name: 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NN)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(N)nc2Cl)CC1
• InChI: InChI=1S/C22H29Cl2FN10O2/c1-2-11-10-34(20-17(24)29-15(19(27)31-20)21(36)32-28)7-8-35(11)12-3-5-33(6-4-12)22(37)13-9-14(25)18(26)30-16(13)23/h9,11-12H,2-8,10,28H2,1H3,(H2,26,30)(H2,27,31)(H,32,36)/t11-/m0/s1
• InChIKey: BJQVOJMFNOYHOD-NSHDSACASA-N
• XLogP: 1.29
• TPSA: 172.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide?

The IUPAC name of 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide (CID 58767376) is 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide.

What is the SMILES notation for 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide?

The canonical SMILES for 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide is CC[C@H]1CN(c2nc(N)c(C(=O)NN)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(N)nc2Cl)CC1.

What is the InChIKey of 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide?

The InChIKey is BJQVOJMFNOYHOD-NSHDSACASA-N. The full InChI is InChI=1S/C22H29Cl2FN10O2/c1-2-11-10-34(20-17(24)29-15(19(27)31-20)21(36)32-28)7-8-35(11)12-3-5-33(6-4-12)22(37)13-9-14(25)18(26)30-16(13)23/h9,11-12H,2-8,10,28H2,1H3,(H2,26,30)(H2,27,31)(H,32,36)/t11-/m0/s1.

What are the key properties of 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide?

3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide has a molecular weight of 555.45 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[(3S)-4-[1-(6-amino-2-chloro-5-fluoropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carbohydrazide is sourced from PubChem (CID 58767376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).