(4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

C27H34ClFN8O2 — CID 58768019

IUPAC(4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)cc5F)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C27H34ClFN8O2/c1-4-19-16-36(24-17(3)32-23(15-31-24)25-33-34-27(39-25)30-5-2)12-13-37(19)20-8-10-35(11-9-20)26(38)21-7-6-18(28)14-22(21)29/h6-7,14-15,19-20H,4-5,8-13,16H2,1-3H3,(H,30,34)/t19-/m0/s1
InChIKeyYRWRZAUFJCXJRO-IBGZPJMESA-N
MW557.07 g/mol
LogP4.26
Rot. Bonds7

About (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

(4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 58768019) has the molecular formula C27H34ClFN8O2 and a molecular weight of 557.07 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID58768019
Molecular FormulaC27H34ClFN8O2
Molecular Weight557.07 g/mol
Exact Mass556.25
IUPAC Name(4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)cc5F)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C27H34ClFN8O2/c1-4-19-16-36(24-17(3)32-23(15-31-24)25-33-34-27(39-25)30-5-2)12-13-37(19)20-8-10-35(11-9-20)26(38)21-7-6-18(28)14-22(21)29/h6-7,14-15,19-20H,4-5,8-13,16H2,1-3H3,(H,30,34)/t19-/m0/s1
InChIKeyYRWRZAUFJCXJRO-IBGZPJMESA-N
XLogP4.26
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (CID 58768019) is (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)cc5F)CC4)[C@@H](CC)C3)c(C)n2)o1.
What is the InChIKey of (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is YRWRZAUFJCXJRO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34ClFN8O2/c1-4-19-16-36(24-17(3)32-23(15-31-24)25-33-34-27(39-25)30-5-2)12-13-37(19)20-8-10-35(11-9-20)26(38)21-7-6-18(28)14-22(21)29/h6-7,14-15,19-20H,4-5,8-13,16H2,1-3H3,(H,30,34)/t19-/m0/s1.
What are the key properties of (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
(4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 557.07 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 58768019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).