(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride

C19H16ClF2N5O2 — CID 155545038

IUPAC(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1C2C=CC(C2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C19H15F2N5O2.ClH/c20-10-4-11-12(6-23-16(11)22-5-10)17-24-7-13(21)18(26-17)25-15-9-2-1-8(3-9)14(15)19(27)28;/h1-2,4-9,14-15H,3H2,(H,22,23)(H,27,28)(H,24,25,26);1H/t8?,9?,14-,15-;/m0./s1
InChIKeyOPHHRGGMEGMAEV-JGVRJFFUSA-N
MW419.82 g/mol
LogP3.41
Rot. Bonds4

About (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride (PubChem CID 155545038) has the molecular formula C19H16ClF2N5O2 and a molecular weight of 419.82 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
PubChem CID155545038
Molecular FormulaC19H16ClF2N5O2
Molecular Weight419.82 g/mol
Exact Mass419.10
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1C2C=CC(C2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C19H15F2N5O2.ClH/c20-10-4-11-12(6-23-16(11)22-5-10)17-24-7-13(21)18(26-17)25-15-9-2-1-8(3-9)14(15)19(27)28;/h1-2,4-9,14-15H,3H2,(H,22,23)(H,27,28)(H,24,25,26);1H/t8?,9?,14-,15-;/m0./s1
InChIKeyOPHHRGGMEGMAEV-JGVRJFFUSA-N
XLogP3.41
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride (CID 155545038) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1C2C=CC(C2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
The InChIKey is OPHHRGGMEGMAEV-JGVRJFFUSA-N. The full InChI is InChI=1S/C19H15F2N5O2.ClH/c20-10-4-11-12(6-23-16(11)22-5-10)17-24-7-13(21)18(26-17)25-15-9-2-1-8(3-9)14(15)19(27)28;/h1-2,4-9,14-15H,3H2,(H,22,23)(H,27,28)(H,24,25,26);1H/t8?,9?,14-,15-;/m0./s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride has a molecular weight of 419.82 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 155545038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).