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

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=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
InChIKeyXPXZZNYANLGACI-IBGZPJMESA-N
MW550.51 g/mol
LogP3.96
Rot. Bonds7

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 Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide
PubChem CID11997698
Molecular FormulaC26H34Cl2FN7O
Molecular Weight550.51 g/mol
Exact Mass549.22
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=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
InChIKeyXPXZZNYANLGACI-IBGZPJMESA-N
XLogP3.96
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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).