1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

C22H19ClFN5O2 — CID 146485970

IUPAC1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1(n1cc(F)c3cnc(-c4c[nH]c5ncc(Cl)cc45)nc31)CC2
InChIInChI=1S/C22H19ClFN5O2/c23-12-6-13-14(8-26-18(13)25-7-12)19-27-9-15-17(24)10-29(20(15)28-19)22-3-1-11(2-4-22)5-16(22)21(30)31/h6-11,16H,1-5H2,(H,25,26)(H,30,31)
InChIKeyMMNOQMVRORFJCR-UHFFFAOYSA-N
MW439.88 g/mol
LogP4.76
Rot. Bonds3

About 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146485970) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID146485970
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1(n1cc(F)c3cnc(-c4c[nH]c5ncc(Cl)cc45)nc31)CC2
InChIInChI=1S/C22H19ClFN5O2/c23-12-6-13-14(8-26-18(13)25-7-12)19-27-9-15-17(24)10-29(20(15)28-19)22-3-1-11(2-4-22)5-16(22)21(30)31/h6-11,16H,1-5H2,(H,25,26)(H,30,31)
InChIKeyMMNOQMVRORFJCR-UHFFFAOYSA-N
XLogP4.76
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146485970) is 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1CC2CCC1(n1cc(F)c3cnc(-c4c[nH]c5ncc(Cl)cc45)nc31)CC2.
What is the InChIKey of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MMNOQMVRORFJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c23-12-6-13-14(8-26-18(13)25-7-12)19-27-9-15-17(24)10-29(20(15)28-19)22-3-1-11(2-4-22)5-16(22)21(30)31/h6-11,16H,1-5H2,(H,25,26)(H,30,31).
What are the key properties of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 439.88 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146485970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).