(3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one

C20H13F5N6O2 — CID 172606766

IUPAC(3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESO=C1NCC[C@@H]1Nc1nnc(-c2c(-c3ccc(C(F)(F)F)cn3)[nH]c3c(F)cc(F)cc23)o1
InChIInChI=1S/C20H13F5N6O2/c21-9-5-10-14(18-30-31-19(33-18)28-13-3-4-26-17(13)32)16(29-15(10)11(22)6-9)12-2-1-8(7-27-12)20(23,24)25/h1-2,5-7,13,29H,3-4H2,(H,26,32)(H,28,31)/t13-/m0/s1
InChIKeyVTTDHQNAPQCZPA-ZDUSSCGKSA-N
MW464.35 g/mol
LogP3.88
Rot. Bonds4

About (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one

(3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (PubChem CID 172606766) has the molecular formula C20H13F5N6O2 and a molecular weight of 464.35 g/mol. Its IUPAC name is (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
PubChem CID172606766
Molecular FormulaC20H13F5N6O2
Molecular Weight464.35 g/mol
Exact Mass464.10
IUPAC Name(3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESO=C1NCC[C@@H]1Nc1nnc(-c2c(-c3ccc(C(F)(F)F)cn3)[nH]c3c(F)cc(F)cc23)o1
InChIInChI=1S/C20H13F5N6O2/c21-9-5-10-14(18-30-31-19(33-18)28-13-3-4-26-17(13)32)16(29-15(10)11(22)6-9)12-2-1-8(7-27-12)20(23,24)25/h1-2,5-7,13,29H,3-4H2,(H,26,32)(H,28,31)/t13-/m0/s1
InChIKeyVTTDHQNAPQCZPA-ZDUSSCGKSA-N
XLogP3.88
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (CID 172606766) is (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is O=C1NCC[C@@H]1Nc1nnc(-c2c(-c3ccc(C(F)(F)F)cn3)[nH]c3c(F)cc(F)cc23)o1.
What is the InChIKey of (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The InChIKey is VTTDHQNAPQCZPA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H13F5N6O2/c21-9-5-10-14(18-30-31-19(33-18)28-13-3-4-26-17(13)32)16(29-15(10)11(22)6-9)12-2-1-8(7-27-12)20(23,24)25/h1-2,5-7,13,29H,3-4H2,(H,26,32)(H,28,31)/t13-/m0/s1.
What are the key properties of (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
(3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one has a molecular weight of 464.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5,7-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 172606766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).