4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile

C23H19FN6O — CID 167429425

IUPAC4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
SMILESCn1nc(-c2ccccn2)cc1Oc1cc(C#N)ccc1-c1ccc([C@H](F)CN)cn1
InChIInChI=1S/C23H19FN6O/c1-30-23(11-21(29-30)20-4-2-3-9-27-20)31-22-10-15(12-25)5-7-17(22)19-8-6-16(14-28-19)18(24)13-26/h2-11,14,18H,13,26H2,1H3/t18-/m1/s1
InChIKeyQFBPXLQYBDZFNL-GOSISDBHSA-N
MW414.44 g/mol
LogP4.18
Rot. Bonds6

About 4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile

4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile (PubChem CID 167429425) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
PubChem CID167429425
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
SMILESCn1nc(-c2ccccn2)cc1Oc1cc(C#N)ccc1-c1ccc([C@H](F)CN)cn1
InChIInChI=1S/C23H19FN6O/c1-30-23(11-21(29-30)20-4-2-3-9-27-20)31-22-10-15(12-25)5-7-17(22)19-8-6-16(14-28-19)18(24)13-26/h2-11,14,18H,13,26H2,1H3/t18-/m1/s1
InChIKeyQFBPXLQYBDZFNL-GOSISDBHSA-N
XLogP4.18
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(2-amino-2-methylpropyl)-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429982
4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922
4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429690
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
(1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine
CID 167428908
4-[5-(2-amino-1-hydroxyethyl)-2-pyridinyl]-3-(3-cyclobutyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429049
4-[5-(aminomethyl)-2-pyridinyl]-3-(1-methyl-3-propylpyrazol-5-yl)oxybenzonitrile
CID 156891478
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
CID 167429460
4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 168770758
4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429723

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?
The IUPAC name of 4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile (CID 167429425) is 4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile.
What is the SMILES notation for 4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?
The canonical SMILES for 4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile is Cn1nc(-c2ccccn2)cc1Oc1cc(C#N)ccc1-c1ccc([C@H](F)CN)cn1.
What is the InChIKey of 4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?
The InChIKey is QFBPXLQYBDZFNL-GOSISDBHSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-30-23(11-21(29-30)20-4-2-3-9-27-20)31-22-10-15(12-25)5-7-17(22)19-8-6-16(14-28-19)18(24)13-26/h2-11,14,18H,13,26H2,1H3/t18-/m1/s1.
What are the key properties of 4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?
4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile has a molecular weight of 414.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile is sourced from PubChem (CID 167429425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).