(3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C31H25F3N8O3 — CID 157386057

About (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 157386057) has the molecular formula C31H25F3N8O3 and a molecular weight of 614.59 g/mol. Its IUPAC name is (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 157386057
• Molecular Formula: C31H25F3N8O3
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.20
• IUPAC Name: (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(-c3ccc(C(F)(F)F)nc3)nc2N2CCOCC2)o1
• InChI: InChI=1S/C31H25F3N8O3/c32-31(33,34)25-11-10-21(17-35-25)42-18-23(28(40-42)41-12-14-44-15-13-41)29-38-39-30(45-29)37-27-24(43)16-20-8-4-5-9-22(20)26(36-27)19-6-2-1-3-7-19/h1-11,17-18,27H,12-16H2,(H,37,39)/t27-/m1/s1
• InChIKey: BLLCGMXNBWDWNE-HHHXNRCGSA-N
• XLogP: 4.57
• TPSA: 123.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 157386057) is (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-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-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(-c3ccc(C(F)(F)F)nc3)nc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is BLLCGMXNBWDWNE-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H25F3N8O3/c32-31(33,34)25-11-10-21(17-35-25)42-18-23(28(40-42)41-12-14-44-15-13-41)29-38-39-30(45-29)37-27-24(43)16-20-8-4-5-9-22(20)26(36-27)19-6-2-1-3-7-19/h1-11,17-18,27H,12-16H2,(H,37,39)/t27-/m1/s1.

What are the key properties of (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

(3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 614.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 157386057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).