5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide

C26H29F3N10O2 — CID 147888203

IUPAC5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C26H29F3N10O2/c1-25(2,3)23-35-21(37-41-23)22(40)34-19-7-8-39(13-26(27,28)29)11-16-9-15(5-6-18(16)19)20-30-14-31-24(36-20)33-17-10-32-38(4)12-17/h5-6,9-10,12,14,19H,7-8,11,13H2,1-4H3,(H,34,40)(H,30,31,33,36)/t19-/m1/s1
InChIKeyIBTCLYZFKUMUIJ-LJQANCHMSA-N
MW570.58 g/mol
LogP3.94
Rot. Bonds6

About 5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 147888203) has the molecular formula C26H29F3N10O2 and a molecular weight of 570.58 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID147888203
Molecular FormulaC26H29F3N10O2
Molecular Weight570.58 g/mol
Exact Mass570.24
IUPAC Name5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C26H29F3N10O2/c1-25(2,3)23-35-21(37-41-23)22(40)34-19-7-8-39(13-26(27,28)29)11-16-9-15(5-6-18(16)19)20-30-14-31-24(36-20)33-17-10-32-38(4)12-17/h5-6,9-10,12,14,19H,7-8,11,13H2,1-4H3,(H,34,40)(H,30,31,33,36)/t19-/m1/s1
InChIKeyIBTCLYZFKUMUIJ-LJQANCHMSA-N
XLogP3.94
TPSA139.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 147888203) is 5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cn1cc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is IBTCLYZFKUMUIJ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29F3N10O2/c1-25(2,3)23-35-21(37-41-23)22(40)34-19-7-8-39(13-26(27,28)29)11-16-9-15(5-6-18(16)19)20-30-14-31-24(36-20)33-17-10-32-38(4)12-17/h5-6,9-10,12,14,19H,7-8,11,13H2,1-4H3,(H,34,40)(H,30,31,33,36)/t19-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 570.58 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 147888203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).