1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one

C22H25FN6O2 — CID 95835825

IUPAC1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESCC(C)c1nnc(CCC(=O)N2CCC[C@H]2c2cccc(Nc3ccc(F)cn3)n2)o1
InChIInChI=1S/C22H25FN6O2/c1-14(2)22-28-27-20(31-22)10-11-21(30)29-12-4-6-17(29)16-5-3-7-19(25-16)26-18-9-8-15(23)13-24-18/h3,5,7-9,13-14,17H,4,6,10-12H2,1-2H3,(H,24,25,26)/t17-/m0/s1
InChIKeyGXVPPOTXDWXODX-KRWDZBQOSA-N
MW424.48 g/mol
LogP4.16
Rot. Bonds7

About 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one

1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one (PubChem CID 95835825) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
PubChem CID95835825
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESCC(C)c1nnc(CCC(=O)N2CCC[C@H]2c2cccc(Nc3ccc(F)cn3)n2)o1
InChIInChI=1S/C22H25FN6O2/c1-14(2)22-28-27-20(31-22)10-11-21(30)29-12-4-6-17(29)16-5-3-7-19(25-16)26-18-9-8-15(23)13-24-18/h3,5,7-9,13-14,17H,4,6,10-12H2,1-2H3,(H,24,25,26)/t17-/m0/s1
InChIKeyGXVPPOTXDWXODX-KRWDZBQOSA-N
XLogP4.16
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one (CID 95835825) is 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one is CC(C)c1nnc(CCC(=O)N2CCC[C@H]2c2cccc(Nc3ccc(F)cn3)n2)o1.
What is the InChIKey of 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The InChIKey is GXVPPOTXDWXODX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-14(2)22-28-27-20(31-22)10-11-21(30)29-12-4-6-17(29)16-5-3-7-19(25-16)26-18-9-8-15(23)13-24-18/h3,5,7-9,13-14,17H,4,6,10-12H2,1-2H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one has a molecular weight of 424.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one is sourced from PubChem (CID 95835825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).