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

C30H22F3N9O3 — CID 145236691

IUPAC(3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccc(C(F)(F)F)nc3)c2N2C=COCC2)o1
InChIInChI=1S/C30H22F3N9O3/c31-30(32,33)23-11-10-19(16-34-23)42-28(41-12-14-44-15-13-41)21(17-35-42)27-39-40-29(45-27)38-25-26(43)36-22-9-5-4-8-20(22)24(37-25)18-6-2-1-3-7-18/h1-12,14,16-17,25H,13,15H2,(H,36,43)(H,38,40)/t25-/m1/s1
InChIKeyPSKGADYZYKNPFI-RUZDIDTESA-N
MW613.56 g/mol
LogP4.87
Rot. Bonds6

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

(3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145236691) has the molecular formula C30H22F3N9O3 and a molecular weight of 613.56 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID145236691
Molecular FormulaC30H22F3N9O3
Molecular Weight613.56 g/mol
Exact Mass613.18
IUPAC Name(3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccc(C(F)(F)F)nc3)c2N2C=COCC2)o1
InChIInChI=1S/C30H22F3N9O3/c31-30(32,33)23-11-10-19(16-34-23)42-28(41-12-14-44-15-13-41)21(17-35-42)27-39-40-29(45-27)38-25-26(43)36-22-9-5-4-8-20(22)24(37-25)18-6-2-1-3-7-18/h1-12,14,16-17,25H,13,15H2,(H,36,43)(H,38,40)/t25-/m1/s1
InChIKeyPSKGADYZYKNPFI-RUZDIDTESA-N
XLogP4.87
TPSA135.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

5-(1-methyl-4-(pyridin-4-ylmethylamino)-1H-imidazol-5-yl)-N-(4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-amine
CID 11611374
US11390631, Example 444
CID 134461543
US11390631, Example 440
CID 134461549
US11390631, Example 448
CID 164820238
US11390631, Example 146
CID 134461278
US11390631, Example 290
CID 134461563
US11390631, Example 489
CID 134461613
US11390631, Example 164
CID 134461151
US11390631, Example 66
CID 134461155
US11390631, Example 143
CID 134461214
US11390631, Example 181
CID 134461304
US11390631, Example 350
CID 134461444

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145236691) is (3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccc(C(F)(F)F)nc3)c2N2C=COCC2)o1.
What is the InChIKey of (3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is PSKGADYZYKNPFI-RUZDIDTESA-N. The full InChI is InChI=1S/C30H22F3N9O3/c31-30(32,33)23-11-10-19(16-34-23)42-28(41-12-14-44-15-13-41)21(17-35-42)27-39-40-29(45-27)38-25-26(43)36-22-9-5-4-8-20(22)24(37-25)18-6-2-1-3-7-18/h1-12,14,16-17,25H,13,15H2,(H,36,43)(H,38,40)/t25-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 613.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-(2,3-dihydro-1,4-oxazin-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145236691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).