(3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid

C24H21ClN6O5 — CID 90456999

About (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid

(3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid (PubChem CID 90456999) has the molecular formula C24H21ClN6O5 and a molecular weight of 508.92 g/mol. Its IUPAC name is (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 90456999
• Molecular Formula: C24H21ClN6O5
• Molecular Weight: 508.92 g/mol
• Exact Mass: 508.13
• IUPAC Name: (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid
• SMILES: O=C(C[C@H]1CCN(C(=O)O)C1)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1
• InChI: InChI=1S/C24H21ClN6O5/c25-17-4-3-14(28-23(33)19-2-1-7-36-19)9-16(17)21-29-18-10-15(11-26-22(18)30-21)27-20(32)8-13-5-6-31(12-13)24(34)35/h1-4,7,9-11,13H,5-6,8,12H2,(H,27,32)(H,28,33)(H,34,35)(H,26,29,30)/t13-/m1/s1
• InChIKey: UIOCBCUAOLIUPF-CYBMUJFWSA-N
• XLogP: 4.45
• TPSA: 153.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.92
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid (CID 90456999) is (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid is O=C(C[C@H]1CCN(C(=O)O)C1)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1.

What is the InChIKey of (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

The InChIKey is UIOCBCUAOLIUPF-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21ClN6O5/c25-17-4-3-14(28-23(33)19-2-1-7-36-19)9-16(17)21-29-18-10-15(11-26-22(18)30-21)27-20(32)8-13-5-6-31(12-13)24(34)35/h1-4,7,9-11,13H,5-6,8,12H2,(H,27,32)(H,28,33)(H,34,35)(H,26,29,30)/t13-/m1/s1.

What are the key properties of (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

(3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 508.92 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90456999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).