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

C27H31F2N9O2 — CID 135355812

IUPAC5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)F)CC[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C27H31F2N9O2/c1-27(2,3)25-36-35-24(40-25)23(39)33-21-8-10-38(15-22(28)29)13-17-11-16(5-6-19(17)21)20-7-9-30-26(34-20)32-18-12-31-37(4)14-18/h5-7,9,11-12,14,21-22H,8,10,13,15H2,1-4H3,(H,33,39)(H,30,32,34)/t21-/m1/s1
InChIKeyNYXRRLSENXQLCI-OAQYLSRUSA-N
MW551.60 g/mol
LogP4.24
Rot. Bonds7

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

5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135355812) has the molecular formula C27H31F2N9O2 and a molecular weight of 551.60 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID135355812
Molecular FormulaC27H31F2N9O2
Molecular Weight551.60 g/mol
Exact Mass551.26
IUPAC Name5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)F)CC[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C27H31F2N9O2/c1-27(2,3)25-36-35-24(40-25)23(39)33-21-8-10-38(15-22(28)29)13-17-11-16(5-6-19(17)21)20-7-9-30-26(34-20)32-18-12-31-37(4)14-18/h5-7,9,11-12,14,21-22H,8,10,13,15H2,1-4H3,(H,33,39)(H,30,32,34)/t21-/m1/s1
InChIKeyNYXRRLSENXQLCI-OAQYLSRUSA-N
XLogP4.24
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Biib-091
CID 135355941
1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 135355847
1-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]triazole-4-carboxamide
CID 135355725
5-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135355838
(R)-1-(tert-butyl)-N-(2-(2-methoxyethyl)-8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135355883
5-(tert-butyl)-4-methyl-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4H-1,2,4-triazole-3-carboxamide
CID 135355927
1-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135355973
3-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
CID 135356003
3-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-5-carboxamide
CID 135356007
5-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135356032
5-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135356051
1-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
CID 135356071

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135355812) is 5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)F)CC[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is NYXRRLSENXQLCI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31F2N9O2/c1-27(2,3)25-36-35-24(40-25)23(39)33-21-8-10-38(15-22(28)29)13-17-11-16(5-6-19(17)21)20-7-9-30-26(34-20)32-18-12-31-37(4)14-18/h5-7,9,11-12,14,21-22H,8,10,13,15H2,1-4H3,(H,33,39)(H,30,32,34)/t21-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5R)-2-(2,2-difluoroethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135355812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).