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

C26H27F2N9O2 — CID 137358434

IUPAC5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C)CCC3NC(=O)c2nnc(C3CC(F)(F)C3)o2)n1
InChIInChI=1S/C26H27F2N9O2/c1-14-21(12-30-34-14)33-25-29-7-5-19(32-25)15-3-4-18-16(9-15)13-37(2)8-6-20(18)31-22(38)24-36-35-23(39-24)17-10-26(27,28)11-17/h3-5,7,9,12,17,20H,6,8,10-11,13H2,1-2H3,(H,30,34)(H,31,38)(H,29,32,33)
InChIKeyDMIFVISPKLDREB-UHFFFAOYSA-N
MW535.56 g/mol
LogP4.12
Rot. Bonds6

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

5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 137358434) has the molecular formula C26H27F2N9O2 and a molecular weight of 535.56 g/mol. Its IUPAC name is 5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-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-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID137358434
Molecular FormulaC26H27F2N9O2
Molecular Weight535.56 g/mol
Exact Mass535.23
IUPAC Name5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C)CCC3NC(=O)c2nnc(C3CC(F)(F)C3)o2)n1
InChIInChI=1S/C26H27F2N9O2/c1-14-21(12-30-34-14)33-25-29-7-5-19(32-25)15-3-4-18-16(9-15)13-37(2)8-6-20(18)31-22(38)24-36-35-23(39-24)17-10-26(27,28)11-17/h3-5,7,9,12,17,20H,6,8,10-11,13H2,1-2H3,(H,30,34)(H,31,38)(H,29,32,33)
InChIKeyDMIFVISPKLDREB-UHFFFAOYSA-N
XLogP4.12
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-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-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 137358434) is 5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-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-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-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-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C)CCC3NC(=O)c2nnc(C3CC(F)(F)C3)o2)n1.
What is the InChIKey of 5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is DMIFVISPKLDREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N9O2/c1-14-21(12-30-34-14)33-25-29-7-5-19(32-25)15-3-4-18-16(9-15)13-37(2)8-6-20(18)31-22(38)24-36-35-23(39-24)17-10-26(27,28)11-17/h3-5,7,9,12,17,20H,6,8,10-11,13H2,1-2H3,(H,30,34)(H,31,38)(H,29,32,33).
What are the key properties of 5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-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 535.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-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 137358434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).