N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide

C19H16ClFN4O3 — CID 71815402

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2cnc3[nH]ccc3c2)C1=O
InChIInChI=1S/C19H16ClFN4O3/c20-13-5-11(6-14(21)8-13)9-24-17(26)19(28)2-4-25(18(19)27)15-7-12-1-3-22-16(12)23-10-15/h1,3,5-8,10,28H,2,4,9H2,(H,22,23)(H,24,26)
InChIKeyFCQXUOXAHALHCG-UHFFFAOYSA-N
MW402.81 g/mol
LogP2.14
Rot. Bonds4

About N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide (PubChem CID 71815402) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide
PubChem CID71815402
Molecular FormulaC19H16ClFN4O3
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2cnc3[nH]ccc3c2)C1=O
InChIInChI=1S/C19H16ClFN4O3/c20-13-5-11(6-14(21)8-13)9-24-17(26)19(28)2-4-25(18(19)27)15-7-12-1-3-22-16(12)23-10-15/h1,3,5-8,10,28H,2,4,9H2,(H,22,23)(H,24,26)
InChIKeyFCQXUOXAHALHCG-UHFFFAOYSA-N
XLogP2.14
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide (CID 71815402) is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2cnc3[nH]ccc3c2)C1=O.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is FCQXUOXAHALHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c20-13-5-11(6-14(21)8-13)9-24-17(26)19(28)2-4-25(18(19)27)15-7-12-1-3-22-16(12)23-10-15/h1,3,5-8,10,28H,2,4,9H2,(H,22,23)(H,24,26).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 402.81 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 71815402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).