N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide

C26H30Cl2F3N11O3 — CID 11996563

IUPACN-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(CNC(=O)C(F)(F)F)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H30Cl2F3N11O3/c1-2-13-12-41(9-10-42(13)14-5-7-40(8-6-14)24(43)15-3-4-16(27)35-20(15)32)22-19(28)36-18(21(33)37-22)23-39-38-17(45-23)11-34-25(44)26(29,30)31/h3-4,13-14H,2,5-12H2,1H3,(H2,32,35)(H2,33,37)(H,34,44)/t13-/m0/s1
InChIKeyBWHUAGGIGFMJQS-ZDUSSCGKSA-N
MW672.50 g/mol
LogP2.78
Rot. Bonds7

About N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide

N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 11996563) has the molecular formula C26H30Cl2F3N11O3 and a molecular weight of 672.50 g/mol. Its IUPAC name is N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID11996563
Molecular FormulaC26H30Cl2F3N11O3
Molecular Weight672.50 g/mol
Exact Mass671.19
IUPAC NameN-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(CNC(=O)C(F)(F)F)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H30Cl2F3N11O3/c1-2-13-12-41(9-10-42(13)14-5-7-40(8-6-14)24(43)15-3-4-16(27)35-20(15)32)22-19(28)36-18(21(33)37-22)23-39-38-17(45-23)11-34-25(44)26(29,30)31/h3-4,13-14H,2,5-12H2,1H3,(H2,32,35)(H2,33,37)(H,34,44)/t13-/m0/s1
InChIKeyBWHUAGGIGFMJQS-ZDUSSCGKSA-N
XLogP2.78
TPSA185.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.50
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide (CID 11996563) is N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide is CC[C@H]1CN(c2nc(N)c(-c3nnc(CNC(=O)C(F)(F)F)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is BWHUAGGIGFMJQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H30Cl2F3N11O3/c1-2-13-12-41(9-10-42(13)14-5-7-40(8-6-14)24(43)15-3-4-16(27)35-20(15)32)22-19(28)36-18(21(33)37-22)23-39-38-17(45-23)11-34-25(44)26(29,30)31/h3-4,13-14H,2,5-12H2,1H3,(H2,32,35)(H2,33,37)(H,34,44)/t13-/m0/s1.
What are the key properties of N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 672.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazin-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11996563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).