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

C19H23FN8O2 — CID 167844800

IUPAC5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cncc(OC[C@]2(F)CCNC2)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C19H23FN8O2/c1-29-14-7-23-8-15(30-11-19(20)2-3-22-10-19)18(14)13-4-16(28-27-13)26-17-9-24-12(5-21)6-25-17/h6-9,13,16,22,27-28H,2-4,10-11H2,1H3,(H,25,26)/t13?,16?,19-/m0/s1
InChIKeyORPLWZCGWRLNGV-ZVYVSMAVSA-N
MW414.45 g/mol
LogP0.81
Rot. Bonds7

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

5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 167844800) has the molecular formula C19H23FN8O2 and a molecular weight of 414.45 g/mol. Its IUPAC name is 5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID167844800
Molecular FormulaC19H23FN8O2
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cncc(OC[C@]2(F)CCNC2)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C19H23FN8O2/c1-29-14-7-23-8-15(30-11-19(20)2-3-22-10-19)18(14)13-4-16(28-27-13)26-17-9-24-12(5-21)6-25-17/h6-9,13,16,22,27-28H,2-4,10-11H2,1H3,(H,25,26)/t13?,16?,19-/m0/s1
InChIKeyORPLWZCGWRLNGV-ZVYVSMAVSA-N
XLogP0.81
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 167844800) is 5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cncc(OC[C@]2(F)CCNC2)c1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is ORPLWZCGWRLNGV-ZVYVSMAVSA-N. The full InChI is InChI=1S/C19H23FN8O2/c1-29-14-7-23-8-15(30-11-19(20)2-3-22-10-19)18(14)13-4-16(28-27-13)26-17-9-24-12(5-21)6-25-17/h6-9,13,16,22,27-28H,2-4,10-11H2,1H3,(H,25,26)/t13?,16?,19-/m0/s1.
What are the key properties of 5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 414.45 g/mol, XLogP of 0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[3-[[(3S)-3-fluoropyrrolidin-3-yl]methoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 167844800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).