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

C27H34ClF3N10O2 — CID 11997474

IUPAC(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)C[C@H]3C)c(C(F)(F)F)n2)o1
InChIInChI=1S/C27H34ClF3N10O2/c1-4-16-14-40(23-21(27(29,30)31)35-19(12-34-23)24-37-38-26(43-24)33-5-2)15(3)13-41(16)17-8-10-39(11-9-17)25(42)18-6-7-20(28)36-22(18)32/h6-7,12,15-17H,4-5,8-11,13-14H2,1-3H3,(H2,32,36)(H,33,38)/t15-,16+/m1/s1
InChIKeySGVFDERDUYGIFF-CVEARBPZSA-N
MW623.08 g/mol
LogP4.20
Rot. Bonds7

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

(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 11997474) has the molecular formula C27H34ClF3N10O2 and a molecular weight of 623.08 g/mol. Its IUPAC name is (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID11997474
Molecular FormulaC27H34ClF3N10O2
Molecular Weight623.08 g/mol
Exact Mass622.25
IUPAC Name(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)C[C@H]3C)c(C(F)(F)F)n2)o1
InChIInChI=1S/C27H34ClF3N10O2/c1-4-16-14-40(23-21(27(29,30)31)35-19(12-34-23)24-37-38-26(43-24)33-5-2)15(3)13-41(16)17-8-10-39(11-9-17)25(42)18-6-7-20(28)36-22(18)32/h6-7,12,15-17H,4-5,8-11,13-14H2,1-3H3,(H2,32,36)(H,33,38)/t15-,16+/m1/s1
InChIKeySGVFDERDUYGIFF-CVEARBPZSA-N
XLogP4.20
TPSA142.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.08
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-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-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 11997474) is (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)C[C@H]3C)c(C(F)(F)F)n2)o1.
What is the InChIKey of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is SGVFDERDUYGIFF-CVEARBPZSA-N. The full InChI is InChI=1S/C27H34ClF3N10O2/c1-4-16-14-40(23-21(27(29,30)31)35-19(12-34-23)24-37-38-26(43-24)33-5-2)15(3)13-41(16)17-8-10-39(11-9-17)25(42)18-6-7-20(28)36-22(18)32/h6-7,12,15-17H,4-5,8-11,13-14H2,1-3H3,(H2,32,36)(H,33,38)/t15-,16+/m1/s1.
What are the key properties of (2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 623.08 g/mol, XLogP of 4.20, 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,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 11997474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).