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

C27H30F3N9O2 — CID 151808631

IUPAC4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3nc(C(C)(C)C)co3)n2)n1
InChIInChI=1S/C27H30F3N9O2/c1-26(2,3)20-13-41-24(34-20)23(40)33-19-7-10-39(14-27(28,29)30)12-17-11-16(5-6-18(17)19)22-31-15-32-25(36-22)35-21-8-9-38(4)37-21/h5-6,8-9,11,13,15,19H,7,10,12,14H2,1-4H3,(H,33,40)(H,31,32,35,36,37)/t19-/m1/s1
InChIKeySADDXAMAYPJECF-LJQANCHMSA-N
MW569.59 g/mol
LogP4.54
Rot. Bonds6

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

4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide (PubChem CID 151808631) has the molecular formula C27H30F3N9O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide
PubChem CID151808631
Molecular FormulaC27H30F3N9O2
Molecular Weight569.59 g/mol
Exact Mass569.25
IUPAC Name4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3nc(C(C)(C)C)co3)n2)n1
InChIInChI=1S/C27H30F3N9O2/c1-26(2,3)20-13-41-24(34-20)23(40)33-19-7-10-39(14-27(28,29)30)12-17-11-16(5-6-18(17)19)22-31-15-32-25(36-22)35-21-8-9-38(4)37-21/h5-6,8-9,11,13,15,19H,7,10,12,14H2,1-4H3,(H,33,40)(H,31,32,35,36,37)/t19-/m1/s1
InChIKeySADDXAMAYPJECF-LJQANCHMSA-N
XLogP4.54
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide (CID 151808631) is 4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide is Cn1ccc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3nc(C(C)(C)C)co3)n2)n1.
What is the InChIKey of 4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is SADDXAMAYPJECF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30F3N9O2/c1-26(2,3)20-13-41-24(34-20)23(40)33-19-7-10-39(14-27(28,29)30)12-17-11-16(5-6-18(17)19)22-31-15-32-25(36-22)35-21-8-9-38(4)37-21/h5-6,8-9,11,13,15,19H,7,10,12,14H2,1-4H3,(H,33,40)(H,31,32,35,36,37)/t19-/m1/s1.
What are the key properties of 4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide?
4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(5R)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 151808631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).