N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide

C26H28F3N9O2 — CID 137358195

IUPACN-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C)CC[C@H]3NC(=O)c2nnc(C(C)(C)C(F)(F)F)o2)n1
InChIInChI=1S/C26H28F3N9O2/c1-14-20(12-31-35-14)34-24-30-9-7-18(33-24)15-5-6-17-16(11-15)13-38(4)10-8-19(17)32-21(39)22-36-37-23(40-22)25(2,3)26(27,28)29/h5-7,9,11-12,19H,8,10,13H2,1-4H3,(H,31,35)(H,32,39)(H,30,33,34)/t19-/m1/s1
InChIKeyYFHFXTNOABGLGI-LJQANCHMSA-N
MW555.57 g/mol
LogP4.45
Rot. Bonds6

About N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide

N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 137358195) has the molecular formula C26H28F3N9O2 and a molecular weight of 555.57 g/mol. Its IUPAC name is N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID137358195
Molecular FormulaC26H28F3N9O2
Molecular Weight555.57 g/mol
Exact Mass555.23
IUPAC NameN-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C)CC[C@H]3NC(=O)c2nnc(C(C)(C)C(F)(F)F)o2)n1
InChIInChI=1S/C26H28F3N9O2/c1-14-20(12-31-35-14)34-24-30-9-7-18(33-24)15-5-6-17-16(11-15)13-38(4)10-8-19(17)32-21(39)22-36-37-23(40-22)25(2,3)26(27,28)29/h5-7,9,11-12,19H,8,10,13H2,1-4H3,(H,31,35)(H,32,39)(H,30,33,34)/t19-/m1/s1
InChIKeyYFHFXTNOABGLGI-LJQANCHMSA-N
XLogP4.45
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide (CID 137358195) is N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide is Cc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C)CC[C@H]3NC(=O)c2nnc(C(C)(C)C(F)(F)F)o2)n1.
What is the InChIKey of N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is YFHFXTNOABGLGI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28F3N9O2/c1-14-20(12-31-35-14)34-24-30-9-7-18(33-24)15-5-6-17-16(11-15)13-38(4)10-8-19(17)32-21(39)22-36-37-23(40-22)25(2,3)26(27,28)29/h5-7,9,11-12,19H,8,10,13H2,1-4H3,(H,31,35)(H,32,39)(H,30,33,34)/t19-/m1/s1.
What are the key properties of N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide?
N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 555.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 137358195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).