4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile

C22H23N5O2 — CID 167429598

IUPAC4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile
SMILESCn1nc([C@H]2CCCOC2)cc1Oc1cc(C#N)ccc1-c1ccc(CN)cn1
InChIInChI=1S/C22H23N5O2/c1-27-22(10-20(26-27)17-3-2-8-28-14-17)29-21-9-15(11-23)4-6-18(21)19-7-5-16(12-24)13-25-19/h4-7,9-10,13,17H,2-3,8,12,14,24H2,1H3/t17-/m0/s1
InChIKeyPGMLKMWXTMMIFJ-KRWDZBQOSA-N
MW389.46 g/mol
LogP3.50
Rot. Bonds5

About 4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile

4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile (PubChem CID 167429598) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile
PubChem CID167429598
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile
SMILESCn1nc([C@H]2CCCOC2)cc1Oc1cc(C#N)ccc1-c1ccc(CN)cn1
InChIInChI=1S/C22H23N5O2/c1-27-22(10-20(26-27)17-3-2-8-28-14-17)29-21-9-15(11-23)4-6-18(21)19-7-5-16(12-24)13-25-19/h4-7,9-10,13,17H,2-3,8,12,14,24H2,1H3/t17-/m0/s1
InChIKeyPGMLKMWXTMMIFJ-KRWDZBQOSA-N
XLogP3.50
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429646
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
(2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid
CID 167429921
4-[5-(2-aminopropan-2-yl)-2-pyridinyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167428881
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429583
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
CID 167429998
3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxy-4-[5-(piperazine-1-carbonyl)-2-pyridinyl]benzonitrile
CID 167429755
methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 156891406
4-[5-(2-amino-2-methylpropyl)-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429982

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile?
The IUPAC name of 4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile (CID 167429598) is 4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile is Cn1nc([C@H]2CCCOC2)cc1Oc1cc(C#N)ccc1-c1ccc(CN)cn1.
What is the InChIKey of 4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile?
The InChIKey is PGMLKMWXTMMIFJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-27-22(10-20(26-27)17-3-2-8-28-14-17)29-21-9-15(11-23)4-6-18(21)19-7-5-16(12-24)13-25-19/h4-7,9-10,13,17H,2-3,8,12,14,24H2,1H3/t17-/m0/s1.
What are the key properties of 4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile?
4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile has a molecular weight of 389.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 167429598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).