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

C27H22F3N7O3 — CID 138515195

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

(3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 138515195) has the molecular formula C27H22F3N7O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 138515195
• Molecular Formula: C27H22F3N7O3
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.17
• IUPAC Name: (3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@H]2CCC2O)o1
• InChI: InChI=1S/C27H22F3N7O3/c28-27(29,30)15-12-19(32-18-10-11-20(18)38)22(31-13-15)25-36-37-26(40-25)35-23-24(39)33-17-9-5-4-8-16(17)21(34-23)14-6-2-1-3-7-14/h1-9,12-13,18,20,23,32,38H,10-11H2,(H,33,39)(H,35,37)/t18-,20?,23+/m0/s1
• InChIKey: RUNLWGPUZXLMOX-CIZMTRRBSA-N
• XLogP: 4.31
• TPSA: 137.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 138515195) is (3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-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-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-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(-c2ncc(C(F)(F)F)cc2N[C@H]2CCC2O)o1.

What is the InChIKey of (3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is RUNLWGPUZXLMOX-CIZMTRRBSA-N. The full InChI is InChI=1S/C27H22F3N7O3/c28-27(29,30)15-12-19(32-18-10-11-20(18)38)22(31-13-15)25-36-37-26(40-25)35-23-24(39)33-17-9-5-4-8-16(17)21(34-23)14-6-2-1-3-7-14/h1-9,12-13,18,20,23,32,38H,10-11H2,(H,33,39)(H,35,37)/t18-,20?,23+/m0/s1.

What are the key properties of (3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 549.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 138515195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).