1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile

C18H22FN9O — CID 177003550

IUPAC1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C2=C(c3cn[nH]c3)N=CN3NC(NC4CCOCC4F)N=C23)C1
InChIInChI=1S/C18H22FN9O/c19-13-9-29-4-2-14(13)24-18-25-17-16(27-3-1-11(5-20)8-27)15(12-6-22-23-7-12)21-10-28(17)26-18/h6-7,10-11,13-14,18,24,26H,1-4,8-9H2,(H,22,23)
InChIKeyONRBSRREUNAXFZ-UHFFFAOYSA-N
MW399.43 g/mol
LogP0.18
Rot. Bonds4

About 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile

1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile (PubChem CID 177003550) has the molecular formula C18H22FN9O and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile
PubChem CID177003550
Molecular FormulaC18H22FN9O
Molecular Weight399.43 g/mol
Exact Mass399.19
IUPAC Name1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C2=C(c3cn[nH]c3)N=CN3NC(NC4CCOCC4F)N=C23)C1
InChIInChI=1S/C18H22FN9O/c19-13-9-29-4-2-14(13)24-18-25-17-16(27-3-1-11(5-20)8-27)15(12-6-22-23-7-12)21-10-28(17)26-18/h6-7,10-11,13-14,18,24,26H,1-4,8-9H2,(H,22,23)
InChIKeyONRBSRREUNAXFZ-UHFFFAOYSA-N
XLogP0.18
TPSA116.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile (CID 177003550) is 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile is N#CC1CCN(C2=C(c3cn[nH]c3)N=CN3NC(NC4CCOCC4F)N=C23)C1.
What is the InChIKey of 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile?
The InChIKey is ONRBSRREUNAXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN9O/c19-13-9-29-4-2-14(13)24-18-25-17-16(27-3-1-11(5-20)8-27)15(12-6-22-23-7-12)21-10-28(17)26-18/h6-7,10-11,13-14,18,24,26H,1-4,8-9H2,(H,22,23).
What are the key properties of 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile?
1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile has a molecular weight of 399.43 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluorooxan-4-yl)amino]-7-(1H-pyrazol-4-yl)-2,3-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 177003550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).