5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C19H23N7O2 — CID 146047537

IUPAC5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(O[C@H]2CCNC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C19H23N7O2/c1-27-17-6-13(28-14-4-5-21-10-14)2-3-15(17)16-7-18(26-25-16)24-19-11-22-12(8-20)9-23-19/h2-3,6,9,11,14,16,18,21,25-26H,4-5,7,10H2,1H3,(H,23,24)/t14-,16?,18?/m0/s1
InChIKeyIOMVKBXJVIHCRM-NXVRBGIVSA-N
MW381.44 g/mol
LogP1.07
Rot. Bonds6

About 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047537) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID146047537
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(O[C@H]2CCNC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C19H23N7O2/c1-27-17-6-13(28-14-4-5-21-10-14)2-3-15(17)16-7-18(26-25-16)24-19-11-22-12(8-20)9-23-19/h2-3,6,9,11,14,16,18,21,25-26H,4-5,7,10H2,1H3,(H,23,24)/t14-,16?,18?/m0/s1
InChIKeyIOMVKBXJVIHCRM-NXVRBGIVSA-N
XLogP1.07
TPSA116.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 146047537) is 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(O[C@H]2CCNC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is IOMVKBXJVIHCRM-NXVRBGIVSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-27-17-6-13(28-14-4-5-21-10-14)2-3-15(17)16-7-18(26-25-16)24-19-11-22-12(8-20)9-23-19/h2-3,6,9,11,14,16,18,21,25-26H,4-5,7,10H2,1H3,(H,23,24)/t14-,16?,18?/m0/s1.
What are the key properties of 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 381.44 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).