[(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate

C19H15Cl2FN4O4 — CID 121347040

About [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate

[(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate (PubChem CID 121347040) has the molecular formula C19H15Cl2FN4O4 and a molecular weight of 453.26 g/mol. Its IUPAC name is [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
• PubChem CID: 121347040
• Molecular Formula: C19H15Cl2FN4O4
• Molecular Weight: 453.26 g/mol
• Exact Mass: 452.05
• IUPAC Name: [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
• SMILES: O=C(NCc1cc(F)cc(Cl)c1)O[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O
• InChI: InChI=1S/C19H15Cl2FN4O4/c20-11-3-10(4-12(22)5-11)7-25-18(28)30-19(29)1-2-26(17(19)27)13-6-14-15(21)9-24-16(14)23-8-13/h3-6,8-9,29H,1-2,7H2,(H,23,24)(H,25,28)/t19-/m0/s1
• InChIKey: WCKBGOUKZPSCGN-IBGZPJMESA-N
• XLogP: 3.36
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.26
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?

The IUPAC name of [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate (CID 121347040) is [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate.

What is the SMILES notation for [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?

The canonical SMILES for [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate is O=C(NCc1cc(F)cc(Cl)c1)O[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O.

What is the InChIKey of [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?

The InChIKey is WCKBGOUKZPSCGN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15Cl2FN4O4/c20-11-3-10(4-12(22)5-11)7-25-18(28)30-19(29)1-2-26(17(19)27)13-6-14-15(21)9-24-16(14)23-8-13/h3-6,8-9,29H,1-2,7H2,(H,23,24)(H,25,28)/t19-/m0/s1.

What are the key properties of [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?

[(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate has a molecular weight of 453.26 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 121347040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).