(3S)-3-[[5-[5-morpholin-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

C30H24F3N9O3 — CID 134461547

IUPAC(3S)-3-[[5-[5-morpholin-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)c2N2CCOCC2)o1
InChIInChI=1S/C30H24F3N9O3/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/h1-11,16-17,25H,12-15H2,(H,36,43)(H,38,40)/t25-/m1/s1
InChIKeyDABDLWSPYJDKEK-RUZDIDTESA-N
MW615.58 g/mol
LogP4.40
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]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[5-morpholin-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 134461547) has the molecular formula C30H24F3N9O3 and a molecular weight of 615.58 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]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-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]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461547
Molecular FormulaC30H24F3N9O3
Molecular Weight615.58 g/mol
Exact Mass615.20
IUPAC Name(3S)-3-[[5-[5-morpholin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccc(C(F)(F)F)nc3)c2N2CCOCC2)o1
InChIInChI=1S/C30H24F3N9O3/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/h1-11,16-17,25H,12-15H2,(H,36,43)(H,38,40)/t25-/m1/s1
InChIKeyDABDLWSPYJDKEK-RUZDIDTESA-N
XLogP4.40
TPSA135.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
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]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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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]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-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]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461547) is (3S)-3-[[5-[5-morpholin-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-morpholin-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-morpholin-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)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]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is DABDLWSPYJDKEK-RUZDIDTESA-N. The full InChI is InChI=1S/C30H24F3N9O3/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/h1-11,16-17,25H,12-15H2,(H,36,43)(H,38,40)/t25-/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]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[5-morpholin-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 615.58 g/mol, XLogP of 4.40, 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-morpholin-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 134461547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).