4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid

C22H20ClF2N5O4 — CID 166518235

IUPAC4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESNc1c(C(=O)O)cnc2c1ccn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C22H20ClF2N5O4/c23-15-3-1-2-11(18(15)25)7-28-21(32)16-6-12(24)9-30(16)17(31)10-29-5-4-13-19(26)14(22(33)34)8-27-20(13)29/h1-5,8,12,16H,6-7,9-10H2,(H2,26,27)(H,28,32)(H,33,34)/t12-,16+/m1/s1
InChIKeySUOCKTSXMYGIFW-WBMJQRKESA-N
MW491.88 g/mol
LogP2.36
Rot. Bonds6

About 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid

4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 166518235) has the molecular formula C22H20ClF2N5O4 and a molecular weight of 491.88 g/mol. Its IUPAC name is 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID166518235
Molecular FormulaC22H20ClF2N5O4
Molecular Weight491.88 g/mol
Exact Mass491.12
IUPAC Name4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESNc1c(C(=O)O)cnc2c1ccn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C22H20ClF2N5O4/c23-15-3-1-2-11(18(15)25)7-28-21(32)16-6-12(24)9-30(16)17(31)10-29-5-4-13-19(26)14(22(33)34)8-27-20(13)29/h1-5,8,12,16H,6-7,9-10H2,(H2,26,27)(H,28,32)(H,33,34)/t12-,16+/m1/s1
InChIKeySUOCKTSXMYGIFW-WBMJQRKESA-N
XLogP2.36
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 166518235) is 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid is Nc1c(C(=O)O)cnc2c1ccn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is SUOCKTSXMYGIFW-WBMJQRKESA-N. The full InChI is InChI=1S/C22H20ClF2N5O4/c23-15-3-1-2-11(18(15)25)7-28-21(32)16-6-12(24)9-30(16)17(31)10-29-5-4-13-19(26)14(22(33)34)8-27-20(13)29/h1-5,8,12,16H,6-7,9-10H2,(H2,26,27)(H,28,32)(H,33,34)/t12-,16+/m1/s1.
What are the key properties of 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 491.88 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166518235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).