5-(1,1-difluoro-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

C28H33F2N9O3 — CID 135356432

IUPAC5-(1,1-difluoro-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)C(F)F)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C28H33F2N9O3/c1-16(40)13-39-10-8-22(34-23(41)24-36-37-26(42-24)28(2,3)25(29)30)20-6-5-17(11-18(20)14-39)21-7-9-31-27(35-21)33-19-12-32-38(4)15-19/h5-7,9,11-12,15-16,22,25,40H,8,10,13-14H2,1-4H3,(H,34,41)(H,31,33,35)/t16-,22?/m0/s1
InChIKeyUCDCGGFQVBDOJI-CISYCMJJSA-N
MW581.63 g/mol
LogP3.60
Rot. Bonds9

About 5-(1,1-difluoro-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-(1,1-difluoro-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 135356432) has the molecular formula C28H33F2N9O3 and a molecular weight of 581.63 g/mol. Its IUPAC name is 5-(1,1-difluoro-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-(1,1-difluoro-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 CID135356432
Molecular FormulaC28H33F2N9O3
Molecular Weight581.63 g/mol
Exact Mass581.27
IUPAC Name5-(1,1-difluoro-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)C(F)F)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C28H33F2N9O3/c1-16(40)13-39-10-8-22(34-23(41)24-36-37-26(42-24)28(2,3)25(29)30)20-6-5-17(11-18(20)14-39)21-7-9-31-27(35-21)33-19-12-32-38(4)15-19/h5-7,9,11-12,15-16,22,25,40H,8,10,13-14H2,1-4H3,(H,34,41)(H,31,33,35)/t16-,22?/m0/s1
InChIKeyUCDCGGFQVBDOJI-CISYCMJJSA-N
XLogP3.60
TPSA147.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-(1,1-difluoro-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-(1,1-difluoro-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-(1,1-difluoro-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 135356432) is 5-(1,1-difluoro-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-(1,1-difluoro-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-(1,1-difluoro-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)C(F)F)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.
What is the InChIKey of 5-(1,1-difluoro-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 UCDCGGFQVBDOJI-CISYCMJJSA-N. The full InChI is InChI=1S/C28H33F2N9O3/c1-16(40)13-39-10-8-22(34-23(41)24-36-37-26(42-24)28(2,3)25(29)30)20-6-5-17(11-18(20)14-39)21-7-9-31-27(35-21)33-19-12-32-38(4)15-19/h5-7,9,11-12,15-16,22,25,40H,8,10,13-14H2,1-4H3,(H,34,41)(H,31,33,35)/t16-,22?/m0/s1.
What are the key properties of 5-(1,1-difluoro-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-(1,1-difluoro-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 581.63 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoro-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 135356432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).