5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide

C21H23ClFIN8 — CID 173383080

IUPAC5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide
SMILESNC(=N/C(NC[C@H]1CCCN(c2ncccn2)C1)=C(/F)CI)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H23ClFIN8/c22-14-7-15-16(11-30-19(15)29-10-14)18(25)31-20(17(23)8-24)28-9-13-3-1-6-32(12-13)21-26-4-2-5-27-21/h2,4-5,7,10-11,13,28H,1,3,6,8-9,12H2,(H2,25,31)(H,29,30)/b20-17+/t13-/m1/s1
InChIKeyGQYWAALWGSLPNN-HZDTVXMRSA-N
MW568.83 g/mol
LogP3.79
Rot. Bonds7

About 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide

5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide (PubChem CID 173383080) has the molecular formula C21H23ClFIN8 and a molecular weight of 568.83 g/mol. Its IUPAC name is 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide.

Molecular Properties

Compound Name5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide
PubChem CID173383080
Molecular FormulaC21H23ClFIN8
Molecular Weight568.83 g/mol
Exact Mass568.08
IUPAC Name5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide
SMILESNC(=N/C(NC[C@H]1CCCN(c2ncccn2)C1)=C(/F)CI)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H23ClFIN8/c22-14-7-15-16(11-30-19(15)29-10-14)18(25)31-20(17(23)8-24)28-9-13-3-1-6-32(12-13)21-26-4-2-5-27-21/h2,4-5,7,10-11,13,28H,1,3,6,8-9,12H2,(H2,25,31)(H,29,30)/b20-17+/t13-/m1/s1
InChIKeyGQYWAALWGSLPNN-HZDTVXMRSA-N
XLogP3.79
TPSA108.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.83
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide 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 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide?
The IUPAC name of 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide (CID 173383080) is 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide.
What is the SMILES notation for 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide?
The canonical SMILES for 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide is NC(=N/C(NC[C@H]1CCCN(c2ncccn2)C1)=C(/F)CI)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide?
The InChIKey is GQYWAALWGSLPNN-HZDTVXMRSA-N. The full InChI is InChI=1S/C21H23ClFIN8/c22-14-7-15-16(11-30-19(15)29-10-14)18(25)31-20(17(23)8-24)28-9-13-3-1-6-32(12-13)21-26-4-2-5-27-21/h2,4-5,7,10-11,13,28H,1,3,6,8-9,12H2,(H2,25,31)(H,29,30)/b20-17+/t13-/m1/s1.
What are the key properties of 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide?
5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide has a molecular weight of 568.83 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-[(E)-2-fluoro-3-iodo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide is sourced from PubChem (CID 173383080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).