(2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

About (2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 170115562) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID	170115562
Molecular Formula	C24H22F2N4O2
Molecular Weight	436.46 g/mol
Exact Mass	436.17
IUPAC Name	(2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILES	O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2c[nH]c3ncc(F)cc23)c2cccn2c1F
InChI	InChI=1S/C24H22F2N4O2/c25-14-8-16-17(11-28-23(16)27-10-14)15-9-18(22(26)30-7-1-2-19(15)30)29-21-13-5-3-12(4-6-13)20(21)24(31)32/h1-2,7-13,20-21,29H,3-6H2,(H,27,28)(H,31,32)/t12?,13?,20-,21-/m0/s1
InChIKey	XEPNCDGTQGZXCV-KDINGZNOSA-N
XLogP	5.06
TPSA	82.42 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 170115562) is (2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2c[nH]c3ncc(F)cc23)c2cccn2c1F.

What is the InChIKey of (2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is XEPNCDGTQGZXCV-KDINGZNOSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c25-14-8-16-17(11-28-23(16)27-10-14)15-9-18(22(26)30-7-1-2-19(15)30)29-21-13-5-3-12(4-6-13)20(21)24(31)32/h1-2,7-13,20-21,29H,3-6H2,(H,27,28)(H,31,32)/t12?,13?,20-,21-/m0/s1.

What are the key properties of (2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 436.46 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[5-fluoro-8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)indolizin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 170115562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).