3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide

C26H34Cl2FN7O — CID 11997698

About 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide (PubChem CID 11997698) has the molecular formula C26H34Cl2FN7O and a molecular weight of 550.51 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide
• PubChem CID: 11997698
• Molecular Formula: C26H34Cl2FN7O
• Molecular Weight: 550.51 g/mol
• Exact Mass: 549.22
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C26H34Cl2FN7O/c1-2-19-15-35(25-23(28)32-22(24(30)33-25)26(37)31-18-5-6-18)11-12-36(19)20-7-9-34(10-8-20)14-16-3-4-17(27)13-21(16)29/h3-4,13,18-20H,2,5-12,14-15H2,1H3,(H2,30,33)(H,31,37)/t19-/m0/s1
• InChIKey: XPXZZNYANLGACI-IBGZPJMESA-N
• XLogP: 3.96
• TPSA: 90.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide (CID 11997698) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide?

The InChIKey is XPXZZNYANLGACI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34Cl2FN7O/c1-2-19-15-35(25-23(28)32-22(24(30)33-25)26(37)31-18-5-6-18)11-12-36(19)20-7-9-34(10-8-20)14-16-3-4-17(27)13-21(16)29/h3-4,13,18-20H,2,5-12,14-15H2,1H3,(H2,30,33)(H,31,37)/t19-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide has a molecular weight of 550.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide is sourced from PubChem (CID 11997698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).