3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide

C20H19ClFN3O3 — CID 138560533

IUPAC3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide
SMILESO=C(NC1CCOCC1O)c1cc(Cc2ccnc(Cl)c2)n2cccc(F)c12
InChIInChI=1S/C20H19ClFN3O3/c21-18-9-12(3-5-23-18)8-13-10-14(19-15(22)2-1-6-25(13)19)20(27)24-16-4-7-28-11-17(16)26/h1-3,5-6,9-10,16-17,26H,4,7-8,11H2,(H,24,27)
InChIKeyQFNKZOLZYQMLHN-UHFFFAOYSA-N
MW403.84 g/mol
LogP2.60
Rot. Bonds4

About 3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide

3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide (PubChem CID 138560533) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide
PubChem CID138560533
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide
SMILESO=C(NC1CCOCC1O)c1cc(Cc2ccnc(Cl)c2)n2cccc(F)c12
InChIInChI=1S/C20H19ClFN3O3/c21-18-9-12(3-5-23-18)8-13-10-14(19-15(22)2-1-6-25(13)19)20(27)24-16-4-7-28-11-17(16)26/h1-3,5-6,9-10,16-17,26H,4,7-8,11H2,(H,24,27)
InChIKeyQFNKZOLZYQMLHN-UHFFFAOYSA-N
XLogP2.60
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3S,4R)-3-hydroxyoxan-4-yl]-2-methoxybenzamide
CID 91777707
1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 121464527
8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(2-oxo-1H-pyridin-4-yl)methyl]quinoline-2-carboxamide
CID 53307364
7-chloro-N-[(3R)-3-hydroxyoxan-4-yl]-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 122498302
6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]imidazo[1,2-a]pyridine-8-carboxamide
CID 146501248
2-ethoxy-N-[(3S,4R)-3-hydroxyoxan-4-yl]benzamide
CID 91765639
4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 134306736
2-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 162466553
2,5-difluoro-N-[(3R,4S)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzamide
CID 91771107
4,7-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]indole-3-carboxamide
CID 122413548
1-(2-fluorophenyl)-N-[(3S,4R)-3-hydroxyoxan-4-yl]cyclopropane-1-carboxamide
CID 91762806
N-[(3S,4R)-3-hydroxyoxan-4-yl]-2-methoxyquinoline-4-carboxamide
CID 91785243

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide (CID 138560533) is 3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide is O=C(NC1CCOCC1O)c1cc(Cc2ccnc(Cl)c2)n2cccc(F)c12.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide?
The InChIKey is QFNKZOLZYQMLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c21-18-9-12(3-5-23-18)8-13-10-14(19-15(22)2-1-6-25(13)19)20(27)24-16-4-7-28-11-17(16)26/h1-3,5-6,9-10,16-17,26H,4,7-8,11H2,(H,24,27).
What are the key properties of 3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide?
3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide has a molecular weight of 403.84 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)methyl]-8-fluoro-N-(3-hydroxyoxan-4-yl)indolizine-1-carboxamide is sourced from PubChem (CID 138560533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).