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

C28H24F3N7O3 — CID 134461516

IUPAC(3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@H]2CCC[C@H]2O)o1
InChIInChI=1S/C28H24F3N7O3/c29-28(30,31)16-13-20(33-19-11-6-12-21(19)39)23(32-14-16)26-37-38-27(41-26)36-24-25(40)34-18-10-5-4-9-17(18)22(35-24)15-7-2-1-3-8-15/h1-5,7-10,13-14,19,21,24,33,39H,6,11-12H2,(H,34,40)(H,36,38)/t19-,21+,24+/m0/s1
InChIKeyNGEIYDANWGPGFQ-XZDHIHRUSA-N
MW563.54 g/mol
LogP4.70
Rot. Bonds6

About (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclopentyl]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,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461516) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclopentyl]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,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461516
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name(3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@H]2CCC[C@H]2O)o1
InChIInChI=1S/C28H24F3N7O3/c29-28(30,31)16-13-20(33-19-11-6-12-21(19)39)23(32-14-16)26-37-38-27(41-26)36-24-25(40)34-18-10-5-4-9-17(18)22(35-24)15-7-2-1-3-8-15/h1-5,7-10,13-14,19,21,24,33,39H,6,11-12H2,(H,34,40)(H,36,38)/t19-,21+,24+/m0/s1
InChIKeyNGEIYDANWGPGFQ-XZDHIHRUSA-N
XLogP4.70
TPSA137.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-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-[3-[[(1S,2R)-2-hydroxycyclopentyl]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,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461516) is (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclopentyl]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,2R)-2-hydroxycyclopentyl]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,2R)-2-hydroxycyclopentyl]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]2CCC[C@H]2O)o1.
What is the InChIKey of (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclopentyl]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 NGEIYDANWGPGFQ-XZDHIHRUSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c29-28(30,31)16-13-20(33-19-11-6-12-21(19)39)23(32-14-16)26-37-38-27(41-26)36-24-25(40)34-18-10-5-4-9-17(18)22(35-24)15-7-2-1-3-8-15/h1-5,7-10,13-14,19,21,24,33,39H,6,11-12H2,(H,34,40)(H,36,38)/t19-,21+,24+/m0/s1.
What are the key properties of (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclopentyl]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,2R)-2-hydroxycyclopentyl]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 563.54 g/mol, XLogP of 4.70, 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,2R)-2-hydroxycyclopentyl]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 134461516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).