(3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C32H23F4N7O2S — CID 155136271

IUPAC(3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1ncc(-c2nc(C3(C(F)(F)F)CC3)sc2-c2cnc(C3CC3)nc2)o1
InChIInChI=1S/C32H23F4N7O2S/c33-20-8-4-7-19-22(16-5-2-1-3-6-16)40-27(28(44)41-23(19)20)43-30-39-15-21(45-30)24-25(18-13-37-26(38-14-18)17-9-10-17)46-29(42-24)31(11-12-31)32(34,35)36/h1-8,13-15,17,27H,9-12H2,(H,39,43)(H,41,44)/t27-/m1/s1
InChIKeyQVTKVGUBIMELKN-HHHXNRCGSA-N
MW645.64 g/mol
LogP7.09
Rot. Bonds7

About (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155136271) has the molecular formula C32H23F4N7O2S and a molecular weight of 645.64 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155136271
Molecular FormulaC32H23F4N7O2S
Molecular Weight645.64 g/mol
Exact Mass645.16
IUPAC Name(3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1ncc(-c2nc(C3(C(F)(F)F)CC3)sc2-c2cnc(C3CC3)nc2)o1
InChIInChI=1S/C32H23F4N7O2S/c33-20-8-4-7-19-22(16-5-2-1-3-6-16)40-27(28(44)41-23(19)20)43-30-39-15-21(45-30)24-25(18-13-37-26(38-14-18)17-9-10-17)46-29(42-24)31(11-12-31)32(34,35)36/h1-8,13-15,17,27H,9-12H2,(H,39,43)(H,41,44)/t27-/m1/s1
InChIKeyQVTKVGUBIMELKN-HHHXNRCGSA-N
XLogP7.09
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-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 (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155136271) is (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1ncc(-c2nc(C3(C(F)(F)F)CC3)sc2-c2cnc(C3CC3)nc2)o1.
What is the InChIKey of (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is QVTKVGUBIMELKN-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H23F4N7O2S/c33-20-8-4-7-19-22(16-5-2-1-3-6-16)40-27(28(44)41-23(19)20)43-30-39-15-21(45-30)24-25(18-13-37-26(38-14-18)17-9-10-17)46-29(42-24)31(11-12-31)32(34,35)36/h1-8,13-15,17,27H,9-12H2,(H,39,43)(H,41,44)/t27-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 645.64 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155136271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).