[3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone

C23H27F2IN4O4 — CID 68814209

IUPAC[3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone
SMILESCC[C@H](N[C@@]1(O)CCC[C@@H]1O)C1(O)CN(C(=O)c2ccnc(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C23H27F2IN4O4/c1-2-17(29-23(34)8-3-4-18(23)31)22(33)11-30(12-22)21(32)14-7-9-27-20(25)19(14)28-16-6-5-13(26)10-15(16)24/h5-7,9-10,17-18,28-29,31,33-34H,2-4,8,11-12H2,1H3/t17-,18-,23+/m0/s1
InChIKeyATSYSWQAZTYIJH-IUKKYPGJSA-N
MW588.39 g/mol
LogP2.50
Rot. Bonds7

About [3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone

[3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone (PubChem CID 68814209) has the molecular formula C23H27F2IN4O4 and a molecular weight of 588.39 g/mol. Its IUPAC name is [3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone
PubChem CID68814209
Molecular FormulaC23H27F2IN4O4
Molecular Weight588.39 g/mol
Exact Mass588.10
IUPAC Name[3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone
SMILESCC[C@H](N[C@@]1(O)CCC[C@@H]1O)C1(O)CN(C(=O)c2ccnc(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C23H27F2IN4O4/c1-2-17(29-23(34)8-3-4-18(23)31)22(33)11-30(12-22)21(32)14-7-9-27-20(25)19(14)28-16-6-5-13(26)10-15(16)24/h5-7,9-10,17-18,28-29,31,33-34H,2-4,8,11-12H2,1H3/t17-,18-,23+/m0/s1
InChIKeyATSYSWQAZTYIJH-IUKKYPGJSA-N
XLogP2.50
TPSA117.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.39
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone?
The IUPAC name of [3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone (CID 68814209) is [3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone.
What is the SMILES notation for [3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone?
The canonical SMILES for [3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone is CC[C@H](N[C@@]1(O)CCC[C@@H]1O)C1(O)CN(C(=O)c2ccnc(F)c2Nc2ccc(I)cc2F)C1.
What is the InChIKey of [3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone?
The InChIKey is ATSYSWQAZTYIJH-IUKKYPGJSA-N. The full InChI is InChI=1S/C23H27F2IN4O4/c1-2-17(29-23(34)8-3-4-18(23)31)22(33)11-30(12-22)21(32)14-7-9-27-20(25)19(14)28-16-6-5-13(26)10-15(16)24/h5-7,9-10,17-18,28-29,31,33-34H,2-4,8,11-12H2,1H3/t17-,18-,23+/m0/s1.
What are the key properties of [3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone?
[3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone has a molecular weight of 588.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone is sourced from PubChem (CID 68814209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).