(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C27H18F4N8O2S — CID 155136252

IUPAC(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1ncc(-c2sc(C(F)(F)F)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C27H18F4N8O2S/c1-2-17-32-11-14(12-33-17)21-20(36-25(42-21)27(29,30)31)24-38-39-26(41-24)37-22-23(40)35-19-15(9-6-10-16(19)28)18(34-22)13-7-4-3-5-8-13/h3-12,22H,2H2,1H3,(H,35,40)(H,37,39)/t22-/m0/s1
InChIKeyBIDZSDHFOVXKEV-QFIPXVFZSA-N
MW594.55 g/mol
LogP5.60
Rot. Bonds6

About (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155136252) has the molecular formula C27H18F4N8O2S and a molecular weight of 594.55 g/mol. Its IUPAC name is (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155136252
Molecular FormulaC27H18F4N8O2S
Molecular Weight594.55 g/mol
Exact Mass594.12
IUPAC Name(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1ncc(-c2sc(C(F)(F)F)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C27H18F4N8O2S/c1-2-17-32-11-14(12-33-17)21-20(36-25(42-21)27(29,30)31)24-38-39-26(41-24)37-22-23(40)35-19-15(9-6-10-16(19)28)18(34-22)13-7-4-3-5-8-13/h3-12,22H,2H2,1H3,(H,35,40)(H,37,39)/t22-/m0/s1
InChIKeyBIDZSDHFOVXKEV-QFIPXVFZSA-N
XLogP5.60
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.55
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-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 (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155136252) is (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CCc1ncc(-c2sc(C(F)(F)F)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1.
What is the InChIKey of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BIDZSDHFOVXKEV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H18F4N8O2S/c1-2-17-32-11-14(12-33-17)21-20(36-25(42-21)27(29,30)31)24-38-39-26(41-24)37-22-23(40)35-19-15(9-6-10-16(19)28)18(34-22)13-7-4-3-5-8-13/h3-12,22H,2H2,1H3,(H,35,40)(H,37,39)/t22-/m0/s1.
What are the key properties of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 594.55 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155136252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).