3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid

C26H26ClN7O5 — CID 174166875

About 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid

3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid (PubChem CID 174166875) has the molecular formula C26H26ClN7O5 and a molecular weight of 551.99 g/mol. Its IUPAC name is 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
• PubChem CID: 174166875
• Molecular Formula: C26H26ClN7O5
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.17
• IUPAC Name: 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3cnn(C4CN(C(=O)O)C4)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C26H26ClN7O5/c1-12-6-17(14(3)30-19-4-5-20(27)31-21(19)25(28)32-38)24-18(7-12)22(35)13(2)23(39-24)15-8-29-34(9-15)16-10-33(11-16)26(36)37/h4-9,14,16,30,38H,10-11H2,1-3H3,(H2,28,32)(H,36,37)/t14-/m1/s1
• InChIKey: OQIJSRRTHVZMQI-CQSZACIVSA-N
• XLogP: 4.12
• TPSA: 172.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?

The IUPAC name of 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid (CID 174166875) is 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2/C(N)=N/O)c2oc(-c3cnn(C4CN(C(=O)O)C4)c3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?

The InChIKey is OQIJSRRTHVZMQI-CQSZACIVSA-N. The full InChI is InChI=1S/C26H26ClN7O5/c1-12-6-17(14(3)30-19-4-5-20(27)31-21(19)25(28)32-38)24-18(7-12)22(35)13(2)23(39-24)15-8-29-34(9-15)16-10-33(11-16)26(36)37/h4-9,14,16,30,38H,10-11H2,1-3H3,(H2,28,32)(H,36,37)/t14-/m1/s1.

What are the key properties of 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?

3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid has a molecular weight of 551.99 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 174166875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).