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

C17H21FN8O2 — CID 167844809

IUPAC5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cncc(OC[C@H](F)CN)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C17H21FN8O2/c1-27-13-6-21-7-14(28-9-10(18)3-19)17(13)12-2-15(26-25-12)24-16-8-22-11(4-20)5-23-16/h5-8,10,12,15,25-26H,2-3,9,19H2,1H3,(H,23,24)/t10-,12?,15?/m1/s1
InChIKeyNNYWQQQKACUBCT-CKQAKLJMSA-N
MW388.41 g/mol
LogP0.40
Rot. Bonds8

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

5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 167844809) has the molecular formula C17H21FN8O2 and a molecular weight of 388.41 g/mol. Its IUPAC name is 5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID167844809
Molecular FormulaC17H21FN8O2
Molecular Weight388.41 g/mol
Exact Mass388.18
IUPAC Name5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cncc(OC[C@H](F)CN)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C17H21FN8O2/c1-27-13-6-21-7-14(28-9-10(18)3-19)17(13)12-2-15(26-25-12)24-16-8-22-11(4-20)5-23-16/h5-8,10,12,15,25-26H,2-3,9,19H2,1H3,(H,23,24)/t10-,12?,15?/m1/s1
InChIKeyNNYWQQQKACUBCT-CKQAKLJMSA-N
XLogP0.40
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 167844809) is 5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cncc(OC[C@H](F)CN)c1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is NNYWQQQKACUBCT-CKQAKLJMSA-N. The full InChI is InChI=1S/C17H21FN8O2/c1-27-13-6-21-7-14(28-9-10(18)3-19)17(13)12-2-15(26-25-12)24-16-8-22-11(4-20)5-23-16/h5-8,10,12,15,25-26H,2-3,9,19H2,1H3,(H,23,24)/t10-,12?,15?/m1/s1.
What are the key properties of 5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 388.41 g/mol, XLogP of 0.40, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[3-[(2R)-3-amino-2-fluoropropoxy]-5-methoxy-4-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 167844809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).