4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile

C20H22FN7O2 — CID 71668021

IUPAC4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile
SMILESCC(C)Nc1cc(Nc2ccc(C#N)cc2)ncc1-c1nnc(NC[C@@H](F)CO)o1
InChIInChI=1S/C20H22FN7O2/c1-12(2)25-17-7-18(26-15-5-3-13(8-22)4-6-15)23-10-16(17)19-27-28-20(30-19)24-9-14(21)11-29/h3-7,10,12,14,29H,9,11H2,1-2H3,(H,24,28)(H2,23,25,26)/t14-/m1/s1
InChIKeyRZCXAFDYADYWET-CQSZACIVSA-N
MW411.44 g/mol
LogP3.31
Rot. Bonds9

About 4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile

4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile (PubChem CID 71668021) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile
PubChem CID71668021
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile
SMILESCC(C)Nc1cc(Nc2ccc(C#N)cc2)ncc1-c1nnc(NC[C@@H](F)CO)o1
InChIInChI=1S/C20H22FN7O2/c1-12(2)25-17-7-18(26-15-5-3-13(8-22)4-6-15)23-10-16(17)19-27-28-20(30-19)24-9-14(21)11-29/h3-7,10,12,14,29H,9,11H2,1-2H3,(H,24,28)(H2,23,25,26)/t14-/m1/s1
InChIKeyRZCXAFDYADYWET-CQSZACIVSA-N
XLogP3.31
TPSA131.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile (CID 71668021) is 4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile is CC(C)Nc1cc(Nc2ccc(C#N)cc2)ncc1-c1nnc(NC[C@@H](F)CO)o1.
What is the InChIKey of 4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile?
The InChIKey is RZCXAFDYADYWET-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-12(2)25-17-7-18(26-15-5-3-13(8-22)4-6-15)23-10-16(17)19-27-28-20(30-19)24-9-14(21)11-29/h3-7,10,12,14,29H,9,11H2,1-2H3,(H,24,28)(H2,23,25,26)/t14-/m1/s1.
What are the key properties of 4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile?
4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile has a molecular weight of 411.44 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 71668021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).