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

C32H33FN6O3 — CID 129228719

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(C(=O)N3CCCCC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C32H33FN6O3/c33-22-14-23-24(17-35-29(23)34-16-22)30-36-25(18-4-10-21(11-5-18)31(40)39-12-2-1-3-13-39)15-26(38-30)37-28-20-8-6-19(7-9-20)27(28)32(41)42/h4-5,10-11,14-17,19-20,27-28H,1-3,6-9,12-13H2,(H,34,35)(H,41,42)(H,36,37,38)
InChIKeyPKTQKOSXXPTEIQ-UHFFFAOYSA-N
MW568.65 g/mol
LogP5.75
Rot. Bonds6

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

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228719) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228719
Molecular FormulaC32H33FN6O3
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(C(=O)N3CCCCC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C32H33FN6O3/c33-22-14-23-24(17-35-29(23)34-16-22)30-36-25(18-4-10-21(11-5-18)31(40)39-12-2-1-3-13-39)15-26(38-30)37-28-20-8-6-19(7-9-20)27(28)32(41)42/h4-5,10-11,14-17,19-20,27-28H,1-3,6-9,12-13H2,(H,34,35)(H,41,42)(H,36,37,38)
InChIKeyPKTQKOSXXPTEIQ-UHFFFAOYSA-N
XLogP5.75
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228719) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(C(=O)N3CCCCC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is PKTQKOSXXPTEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c33-22-14-23-24(17-35-29(23)34-16-22)30-36-25(18-4-10-21(11-5-18)31(40)39-12-2-1-3-13-39)15-26(38-30)37-28-20-8-6-19(7-9-20)27(28)32(41)42/h4-5,10-11,14-17,19-20,27-28H,1-3,6-9,12-13H2,(H,34,35)(H,41,42)(H,36,37,38).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 568.65 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).