(3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C31H23F2N7O2 — CID 158802601

About (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158802601) has the molecular formula C31H23F2N7O2 and a molecular weight of 563.57 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 158802601
• Molecular Formula: C31H23F2N7O2
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.19
• IUPAC Name: (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)F)cc2-c2cnc(C3CC3)nc2)o1
• InChI: InChI=1S/C31H23F2N7O2/c32-27(33)20-12-23(21-15-35-28(36-16-21)18-10-11-18)26(34-14-20)30-39-40-31(42-30)38-29-24(41)13-19-8-4-5-9-22(19)25(37-29)17-6-2-1-3-7-17/h1-9,12,14-16,18,27,29H,10-11,13H2,(H,38,40)/t29-/m1/s1
• InChIKey: ITRGTEWOXUHDMC-GDLZYMKVSA-N
• XLogP: 5.80
• TPSA: 119.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 158802601) is (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

What is the SMILES notation for (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)F)cc2-c2cnc(C3CC3)nc2)o1.

What is the InChIKey of (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is ITRGTEWOXUHDMC-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H23F2N7O2/c32-27(33)20-12-23(21-15-35-28(36-16-21)18-10-11-18)26(34-14-20)30-39-40-31(42-30)38-29-24(41)13-19-8-4-5-9-22(19)25(37-29)17-6-2-1-3-7-17/h1-9,12,14-16,18,27,29H,10-11,13H2,(H,38,40)/t29-/m1/s1.

What are the key properties of (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

(3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 563.57 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158802601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).