5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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

C28H34FN9O3 — CID 135356212

IUPAC5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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
SMILESC[C@H](O)CN1CCC(NC(=O)c2nnc(C(C)(C)CF)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C28H34FN9O3/c1-17(39)13-38-10-8-23(33-24(40)25-35-36-26(41-25)28(2,3)16-29)21-6-5-18(11-19(21)14-38)22-7-9-30-27(34-22)32-20-12-31-37(4)15-20/h5-7,9,11-12,15,17,23,39H,8,10,13-14,16H2,1-4H3,(H,33,40)(H,30,32,34)/t17-,23?/m0/s1
InChIKeyZLASYMYKHYHSPD-NVHKAFQKSA-N
MW563.64 g/mol
LogP3.31
Rot. Bonds9

About 5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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 135356212) has the molecular formula C28H34FN9O3 and a molecular weight of 563.64 g/mol. Its IUPAC name is 5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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 CID135356212
Molecular FormulaC28H34FN9O3
Molecular Weight563.64 g/mol
Exact Mass563.28
IUPAC Name5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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
SMILESC[C@H](O)CN1CCC(NC(=O)c2nnc(C(C)(C)CF)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C28H34FN9O3/c1-17(39)13-38-10-8-23(33-24(40)25-35-36-26(41-25)28(2,3)16-29)21-6-5-18(11-19(21)14-38)22-7-9-30-27(34-22)32-20-12-31-37(4)15-20/h5-7,9,11-12,15,17,23,39H,8,10,13-14,16H2,1-4H3,(H,33,40)(H,30,32,34)/t17-,23?/m0/s1
InChIKeyZLASYMYKHYHSPD-NVHKAFQKSA-N
XLogP3.31
TPSA147.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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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Frequently Asked Questions

What is the IUPAC name of 5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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 135356212) is 5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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 C[C@H](O)CN1CCC(NC(=O)c2nnc(C(C)(C)CF)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.
What is the InChIKey of 5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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 ZLASYMYKHYHSPD-NVHKAFQKSA-N. The full InChI is InChI=1S/C28H34FN9O3/c1-17(39)13-38-10-8-23(33-24(40)25-35-36-26(41-25)28(2,3)16-29)21-6-5-18(11-19(21)14-38)22-7-9-30-27(34-22)32-20-12-31-37(4)15-20/h5-7,9,11-12,15,17,23,39H,8,10,13-14,16H2,1-4H3,(H,33,40)(H,30,32,34)/t17-,23?/m0/s1.
What are the key properties of 5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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 563.64 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoro-2-methylpropan-2-yl)-N-[2-[(2S)-2-hydroxypropyl]-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 135356212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).