(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

C31H25F3N8O3 — CID 149314555

IUPAC(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
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccc(C(F)(F)F)nc3)c2N2CCOCC2)o1
InChIInChI=1S/C31H25F3N8O3/c32-31(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,38,40)/t27-/m1/s1
InChIKeyXZGFYTXJZCKYRQ-HHHXNRCGSA-N
MW614.59 g/mol
LogP4.57
Rot. Bonds6

About (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-[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 149314555) has the molecular formula C31H25F3N8O3 and a molecular weight of 614.59 g/mol. Its IUPAC name is (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-[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 CID149314555
Molecular FormulaC31H25F3N8O3
Molecular Weight614.59 g/mol
Exact Mass614.20
IUPAC Name(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
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccc(C(F)(F)F)nc3)c2N2CCOCC2)o1
InChIInChI=1S/C31H25F3N8O3/c32-31(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,38,40)/t27-/m1/s1
InChIKeyXZGFYTXJZCKYRQ-HHHXNRCGSA-N
XLogP4.57
TPSA123.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

US11390631, Example 444
CID 134461543
US11390631, Example 440
CID 134461549
US11390631, Example 448
CID 164820238
US11390631, Example 290
CID 134461563
US11390631, Example 489
CID 134461613
US11390631, Example 143
CID 134461214
US11390631, Example 431
CID 134461704
US12268694, Example 162
CID 134461308
US12268694, Example 488
CID 134461614
US12268694, Example 448
CID 134461669
US11390631, Example 173
CID 134461291
US11390631, Example 177
CID 134461293

Frequently Asked Questions

What is the IUPAC name of (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-[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 149314555) is (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-[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-[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(-c2cnn(-c3ccc(C(F)(F)F)nc3)c2N2CCOCC2)o1.
What is the InChIKey of (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 XZGFYTXJZCKYRQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H25F3N8O3/c32-31(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,38,40)/t27-/m1/s1.
What are the key properties of (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-[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 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-[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 149314555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).