(4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione

C16H10ClFN6O3 — CID 174980814

IUPAC(4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione
SMILESO=C1C[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C(=O)C(=O)N1
InChIInChI=1S/C16H10ClFN6O3/c17-6-1-7-8(4-20-13(7)19-3-6)14-21-5-9(18)15(24-14)22-10-2-11(25)23-16(27)12(10)26/h1,3-5,10H,2H2,(H,19,20)(H,21,22,24)(H,23,25,27)/t10-/m0/s1
InChIKeySOLXWIMJJSFVFW-JTQLQIEISA-N
MW388.75 g/mol
LogP1.21
Rot. Bonds3

About (4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione

(4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione (PubChem CID 174980814) has the molecular formula C16H10ClFN6O3 and a molecular weight of 388.75 g/mol. Its IUPAC name is (4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione.

Molecular Properties

Compound Name(4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione
PubChem CID174980814
Molecular FormulaC16H10ClFN6O3
Molecular Weight388.75 g/mol
Exact Mass388.05
IUPAC Name(4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione
SMILESO=C1C[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C(=O)C(=O)N1
InChIInChI=1S/C16H10ClFN6O3/c17-6-1-7-8(4-20-13(7)19-3-6)14-21-5-9(18)15(24-14)22-10-2-11(25)23-16(27)12(10)26/h1,3-5,10H,2H2,(H,19,20)(H,21,22,24)(H,23,25,27)/t10-/m0/s1
InChIKeySOLXWIMJJSFVFW-JTQLQIEISA-N
XLogP1.21
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.75
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione?
The IUPAC name of (4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione (CID 174980814) is (4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione.
What is the SMILES notation for (4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione?
The canonical SMILES for (4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione is O=C1C[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C(=O)C(=O)N1.
What is the InChIKey of (4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione?
The InChIKey is SOLXWIMJJSFVFW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H10ClFN6O3/c17-6-1-7-8(4-20-13(7)19-3-6)14-21-5-9(18)15(24-14)22-10-2-11(25)23-16(27)12(10)26/h1,3-5,10H,2H2,(H,19,20)(H,21,22,24)(H,23,25,27)/t10-/m0/s1.
What are the key properties of (4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione?
(4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione has a molecular weight of 388.75 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione is sourced from PubChem (CID 174980814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).