(2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

C26H32ClF3N10O2 — CID 11997620

IUPAC(2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(C(F)(F)F)n2)o1
InChIInChI=1S/C26H32ClF3N10O2/c1-3-15-14-39(22-20(26(28,29)30)34-18(13-33-22)23-36-37-25(42-23)32-4-2)11-12-40(15)16-7-9-38(10-8-16)24(41)17-5-6-19(27)35-21(17)31/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3,(H2,31,35)(H,32,37)/t15-/m0/s1
InChIKeyLBPUQNFLUJTXNI-HNNXBMFYSA-N
MW609.06 g/mol
LogP3.81
Rot. Bonds7

About (2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

(2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 11997620) has the molecular formula C26H32ClF3N10O2 and a molecular weight of 609.06 g/mol. Its IUPAC name is (2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID11997620
Molecular FormulaC26H32ClF3N10O2
Molecular Weight609.06 g/mol
Exact Mass608.24
IUPAC Name(2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(C(F)(F)F)n2)o1
InChIInChI=1S/C26H32ClF3N10O2/c1-3-15-14-39(22-20(26(28,29)30)34-18(13-33-22)23-36-37-25(42-23)32-4-2)11-12-40(15)16-7-9-38(10-8-16)24(41)17-5-6-19(27)35-21(17)31/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3,(H2,31,35)(H,32,37)/t15-/m0/s1
InChIKeyLBPUQNFLUJTXNI-HNNXBMFYSA-N
XLogP3.81
TPSA142.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (CID 11997620) is (2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(C(F)(F)F)n2)o1.
What is the InChIKey of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is LBPUQNFLUJTXNI-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H32ClF3N10O2/c1-3-15-14-39(22-20(26(28,29)30)34-18(13-33-22)23-36-37-25(42-23)32-4-2)11-12-40(15)16-7-9-38(10-8-16)24(41)17-5-6-19(27)35-21(17)31/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3,(H2,31,35)(H,32,37)/t15-/m0/s1.
What are the key properties of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
(2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 609.06 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 11997620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).