(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-[5-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

C62H50F6N16O6 — CID 160632043

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-[5-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;(3S)-3-[[5-[5-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 160632043) has the molecular formula C62H50F6N16O6 and a molecular weight of 1229.18 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;(3S)-3-[[5-[5-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;(3S)-3-[[5-[5-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: 160632043
• Molecular Formula: C62H50F6N16O6
• Molecular Weight: 1229.18 g/mol
• Exact Mass: 1228.40
• 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;(3S)-3-[[5-[5-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.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccc(C(F)(F)F)nc3)c2N2CCOCC2)o1
• InChI: InChI=1S/2C31H25F3N8O3/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;32-31(33,34)25-11-10-21(17-35-25)42-29(41-12-14-44-15-13-41)23(18-36-42)28-39-40-30(45-28)38-27-24(43)16-20-8-4-5-9-22(20)26(37-27)19-6-2-1-3-7-19/h1-11,17-18,27H,12-16H2,(H,37,39);1-11,17-18,27H,12-16H2,(H,38,40)/t2*27-/m11/s1
• InChIKey: RIAQKYRVIXDVOV-JOTCDSHRSA-N
• XLogP: 9.15
• TPSA: 247.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.18
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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;(3S)-3-[[5-[5-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;(3S)-3-[[5-[5-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 160632043) 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;(3S)-3-[[5-[5-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;(3S)-3-[[5-[5-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;(3S)-3-[[5-[5-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.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccc(C(F)(F)F)nc3)c2N2CCOCC2)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;(3S)-3-[[5-[5-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 RIAQKYRVIXDVOV-JOTCDSHRSA-N. The full InChI is InChI=1S/2C31H25F3N8O3/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;32-31(33,34)25-11-10-21(17-35-25)42-29(41-12-14-44-15-13-41)23(18-36-42)28-39-40-30(45-28)38-27-24(43)16-20-8-4-5-9-22(20)26(37-27)19-6-2-1-3-7-19/h1-11,17-18,27H,12-16H2,(H,37,39);1-11,17-18,27H,12-16H2,(H,38,40)/t2*27-/m11/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-[5-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;(3S)-3-[[5-[5-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 1229.18 g/mol, XLogP of 9.15, 12 rotatable bonds, 2 hydrogen bond donors, and 22 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;(3S)-3-[[5-[5-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 160632043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).