4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide

C27H30F3N9O2 — CID 151953945

IUPAC4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide
SMILESCn1cc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@@H]4NC(=O)c3nc(C(C)(C)C)co3)n2)cn1
InChIInChI=1S/C27H30F3N9O2/c1-26(2,3)21-13-41-24(36-21)23(40)35-20-7-8-39(14-27(28,29)30)11-17-9-16(5-6-19(17)20)22-31-15-32-25(37-22)34-18-10-33-38(4)12-18/h5-6,9-10,12-13,15,20H,7-8,11,14H2,1-4H3,(H,35,40)(H,31,32,34,37)/t20-/m0/s1
InChIKeyTXFYIVCEZGFJES-FQEVSTJZSA-N
MW569.59 g/mol
LogP4.54
Rot. Bonds6

About 4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide

4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide (PubChem CID 151953945) has the molecular formula C27H30F3N9O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide
PubChem CID151953945
Molecular FormulaC27H30F3N9O2
Molecular Weight569.59 g/mol
Exact Mass569.25
IUPAC Name4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide
SMILESCn1cc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@@H]4NC(=O)c3nc(C(C)(C)C)co3)n2)cn1
InChIInChI=1S/C27H30F3N9O2/c1-26(2,3)21-13-41-24(36-21)23(40)35-20-7-8-39(14-27(28,29)30)11-17-9-16(5-6-19(17)20)22-31-15-32-25(37-22)34-18-10-33-38(4)12-18/h5-6,9-10,12-13,15,20H,7-8,11,14H2,1-4H3,(H,35,40)(H,31,32,34,37)/t20-/m0/s1
InChIKeyTXFYIVCEZGFJES-FQEVSTJZSA-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-[(5S)-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]-1,3-oxazole-2-carboxamide 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 4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide?
The IUPAC name of 4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide (CID 151953945) is 4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide is Cn1cc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@@H]4NC(=O)c3nc(C(C)(C)C)co3)n2)cn1.
What is the InChIKey of 4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide?
The InChIKey is TXFYIVCEZGFJES-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30F3N9O2/c1-26(2,3)21-13-41-24(36-21)23(40)35-20-7-8-39(14-27(28,29)30)11-17-9-16(5-6-19(17)20)22-31-15-32-25(37-22)34-18-10-33-38(4)12-18/h5-6,9-10,12-13,15,20H,7-8,11,14H2,1-4H3,(H,35,40)(H,31,32,34,37)/t20-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(5S)-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]-1,3-oxazole-2-carboxamide?
4-tert-butyl-N-[(5S)-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]-1,3-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-[(5S)-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]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 151953945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).