2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C19H19FN8O — CID 78323188

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C19H19FN8O/c20-15-2-4-27(11-15)18-13(8-21)7-14(9-23-18)17-1-3-22-19(26-17)25-16-10-24-28(12-16)5-6-29/h1,3,7,9-10,12,15,29H,2,4-6,11H2,(H,22,25,26)/t15-/m0/s1
InChIKeyOORAMSPBHIYHNH-HNNXBMFYSA-N
MW394.41 g/mol
LogP1.89
Rot. Bonds6

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 78323188) has the molecular formula C19H19FN8O and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID78323188
Molecular FormulaC19H19FN8O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C19H19FN8O/c20-15-2-4-27(11-15)18-13(8-21)7-14(9-23-18)17-1-3-22-19(26-17)25-16-10-24-28(12-16)5-6-29/h1,3,7,9-10,12,15,29H,2,4-6,11H2,(H,22,25,26)/t15-/m0/s1
InChIKeyOORAMSPBHIYHNH-HNNXBMFYSA-N
XLogP1.89
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 78323188) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)cnc1N1CC[C@H](F)C1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is OORAMSPBHIYHNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19FN8O/c20-15-2-4-27(11-15)18-13(8-21)7-14(9-23-18)17-1-3-22-19(26-17)25-16-10-24-28(12-16)5-6-29/h1,3,7,9-10,12,15,29H,2,4-6,11H2,(H,22,25,26)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 394.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78323188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).