3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C25H22F2N8O2 — CID 138746378

IUPAC3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#CCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cn1
InChIInChI=1S/C25H22F2N8O2/c26-15-7-16-17(10-30-22(16)29-9-15)23-33-21(14-8-31-35(11-14)6-5-28)19(27)24(34-23)32-20-13-3-1-12(2-4-13)18(20)25(36)37/h7-13,18,20H,1-4,6H2,(H,29,30)(H,36,37)(H,32,33,34)
InChIKeyKBRWGZOIKMRLJO-UHFFFAOYSA-N
MW504.50 g/mol
LogP3.99
Rot. Bonds6

About 3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138746378) has the molecular formula C25H22F2N8O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138746378
Molecular FormulaC25H22F2N8O2
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Name3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#CCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cn1
InChIInChI=1S/C25H22F2N8O2/c26-15-7-16-17(10-30-22(16)29-9-15)23-33-21(14-8-31-35(11-14)6-5-28)19(27)24(34-23)32-20-13-3-1-12(2-4-13)18(20)25(36)37/h7-13,18,20H,1-4,6H2,(H,29,30)(H,36,37)(H,32,33,34)
InChIKeyKBRWGZOIKMRLJO-UHFFFAOYSA-N
XLogP3.99
TPSA145.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138746378) is 3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#CCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cn1.
What is the InChIKey of 3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is KBRWGZOIKMRLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8O2/c26-15-7-16-17(10-30-22(16)29-9-15)23-33-21(14-8-31-35(11-14)6-5-28)19(27)24(34-23)32-20-13-3-1-12(2-4-13)18(20)25(36)37/h7-13,18,20H,1-4,6H2,(H,29,30)(H,36,37)(H,32,33,34).
What are the key properties of 3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 504.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-(cyanomethyl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138746378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).