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

C27H31F3N10O — CID 135356368

IUPAC1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIInChI=1S/C27H31F3N10O/c1-26(2,3)40-15-23(36-37-40)24(41)34-22-8-10-39(16-27(28,29)30)13-18-11-17(5-6-20(18)22)21-7-9-31-25(35-21)33-19-12-32-38(4)14-19/h5-7,9,11-12,14-15,22H,8,10,13,16H2,1-4H3,(H,34,41)(H,31,33,35)/t22-/m1/s1
InChIKeyARSHLFAGIBAPNW-JOCHJYFZSA-N
MW568.61 g/mol
LogP4.21
Rot. Bonds6

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

1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 135356368) has the molecular formula C27H31F3N10O and a molecular weight of 568.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
PubChem CID135356368
Molecular FormulaC27H31F3N10O
Molecular Weight568.61 g/mol
Exact Mass568.26
IUPAC Name1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIInChI=1S/C27H31F3N10O/c1-26(2,3)40-15-23(36-37-40)24(41)34-22-8-10-39(16-27(28,29)30)13-18-11-17(5-6-20(18)22)21-7-9-31-25(35-21)33-19-12-32-38(4)14-19/h5-7,9,11-12,14-15,22H,8,10,13,16H2,1-4H3,(H,34,41)(H,31,33,35)/t22-/m1/s1
InChIKeyARSHLFAGIBAPNW-JOCHJYFZSA-N
XLogP4.21
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (CID 135356368) is 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.
What is the InChIKey of 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
The InChIKey is ARSHLFAGIBAPNW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31F3N10O/c1-26(2,3)40-15-23(36-37-40)24(41)34-22-8-10-39(16-27(28,29)30)13-18-11-17(5-6-20(18)22)21-7-9-31-25(35-21)33-19-12-32-38(4)14-19/h5-7,9,11-12,14-15,22H,8,10,13,16H2,1-4H3,(H,34,41)(H,31,33,35)/t22-/m1/s1.
What are the key properties of 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide?
1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 568.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135356368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).