(2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone

C25H30Cl2FN9O2 — CID 163857126

IUPAC(2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCC[C@H]1CN(c2ncc(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2N)CC1
InChIInChI=1S/C25H30Cl2FN9O2/c1-3-4-16-13-36(23-21(27)31-19(12-30-23)24-34-33-14(2)39-24)9-10-37(16)15-5-7-35(8-6-15)25(38)17-11-18(28)20(26)32-22(17)29/h11-12,15-16H,3-10,13H2,1-2H3,(H2,29,32)/t16-/m0/s1
InChIKeyOZGHSGHXEFOANS-INIZCTEOSA-N
MW578.48 g/mol
LogP3.85
Rot. Bonds6

About (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone

(2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 163857126) has the molecular formula C25H30Cl2FN9O2 and a molecular weight of 578.48 g/mol. Its IUPAC name is (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID163857126
Molecular FormulaC25H30Cl2FN9O2
Molecular Weight578.48 g/mol
Exact Mass577.19
IUPAC Name(2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCC[C@H]1CN(c2ncc(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2N)CC1
InChIInChI=1S/C25H30Cl2FN9O2/c1-3-4-16-13-36(23-21(27)31-19(12-30-23)24-34-33-14(2)39-24)9-10-37(16)15-5-7-35(8-6-15)25(38)17-11-18(28)20(26)32-22(17)29/h11-12,15-16H,3-10,13H2,1-2H3,(H2,29,32)/t16-/m0/s1
InChIKeyOZGHSGHXEFOANS-INIZCTEOSA-N
XLogP3.85
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone (CID 163857126) is (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone is CCC[C@H]1CN(c2ncc(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2cc(F)c(Cl)nc2N)CC1.
What is the InChIKey of (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is OZGHSGHXEFOANS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30Cl2FN9O2/c1-3-4-16-13-36(23-21(27)31-19(12-30-23)24-34-33-14(2)39-24)9-10-37(16)15-5-7-35(8-6-15)25(38)17-11-18(28)20(26)32-22(17)29/h11-12,15-16H,3-10,13H2,1-2H3,(H2,29,32)/t16-/m0/s1.
What are the key properties of (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone?
(2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 578.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloro-5-fluoro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-propylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 163857126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).