[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

C64H67F3N22O5 — CID 158753757

IUPAC[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2ccnn2)n1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2nccn2)n1
InChIInChI=1S/2C22H23N7O2.C20H21F3N8O/c1-14-9-10-16(20(25-14)29-23-11-12-24-29)21(30)28-13-5-7-17(15(28)2)26-22-27-18-6-3-4-8-19(18)31-22;1-14-9-10-16(20(24-14)29-13-11-23-27-29)21(30)28-12-5-7-17(15(28)2)25-22-26-18-6-3-4-8-19(18)31-22;1-12-5-6-14(18(28-12)31-26-7-8-27-31)19(32)30-9-3-4-15(13(30)2)29-17-11-24-16(10-25-17)20(21,22)23/h3-4,6,8-12,15,17H,5,7,13H2,1-2H3,(H,26,27);3-4,6,8-11,13,15,17H,5,7,12H2,1-2H3,(H,25,26);5-8,10-11,13,15H,3-4,9H2,1-2H3,(H,25,29)/t2*15-,17+;13-,15+/m000/s1
InChIKeyINUMNEKOQCOBJO-ZSMOTEMLSA-N
MW1281.38 g/mol
LogP9.32
Rot. Bonds12

About [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 158753757) has the molecular formula C64H67F3N22O5 and a molecular weight of 1281.38 g/mol. Its IUPAC name is [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID158753757
Molecular FormulaC64H67F3N22O5
Molecular Weight1281.38 g/mol
Exact Mass1280.56
IUPAC Name[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2ccnn2)n1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2nccn2)n1
InChIInChI=1S/2C22H23N7O2.C20H21F3N8O/c1-14-9-10-16(20(25-14)29-23-11-12-24-29)21(30)28-13-5-7-17(15(28)2)26-22-27-18-6-3-4-8-19(18)31-22;1-14-9-10-16(20(24-14)29-13-11-23-27-29)21(30)28-12-5-7-17(15(28)2)25-22-26-18-6-3-4-8-19(18)31-22;1-12-5-6-14(18(28-12)31-26-7-8-27-31)19(32)30-9-3-4-15(13(30)2)29-17-11-24-16(10-25-17)20(21,22)23/h3-4,6,8-12,15,17H,5,7,13H2,1-2H3,(H,26,27);3-4,6,8-11,13,15,17H,5,7,12H2,1-2H3,(H,25,26);5-8,10-11,13,15H,3-4,9H2,1-2H3,(H,25,29)/t2*15-,17+;13-,15+/m000/s1
InChIKeyINUMNEKOQCOBJO-ZSMOTEMLSA-N
XLogP9.32
TPSA305.66 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.38
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone (CID 158753757) is [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2ccnn2)n1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2nccn2)n1.
What is the InChIKey of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is INUMNEKOQCOBJO-ZSMOTEMLSA-N. The full InChI is InChI=1S/2C22H23N7O2.C20H21F3N8O/c1-14-9-10-16(20(25-14)29-23-11-12-24-29)21(30)28-13-5-7-17(15(28)2)26-22-27-18-6-3-4-8-19(18)31-22;1-14-9-10-16(20(24-14)29-13-11-23-27-29)21(30)28-12-5-7-17(15(28)2)25-22-26-18-6-3-4-8-19(18)31-22;1-12-5-6-14(18(28-12)31-26-7-8-27-31)19(32)30-9-3-4-15(13(30)2)29-17-11-24-16(10-25-17)20(21,22)23/h3-4,6,8-12,15,17H,5,7,13H2,1-2H3,(H,26,27);3-4,6,8-11,13,15,17H,5,7,12H2,1-2H3,(H,25,26);5-8,10-11,13,15H,3-4,9H2,1-2H3,(H,25,29)/t2*15-,17+;13-,15+/m000/s1.
What are the key properties of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 1281.38 g/mol, XLogP of 9.32, 12 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-1-yl)-3-pyridinyl]methanone;[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 158753757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).