4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide

C28H31ClN6O5 — CID 142410632

About 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide

4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide (PubChem CID 142410632) has the molecular formula C28H31ClN6O5 and a molecular weight of 567.05 g/mol. Its IUPAC name is 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
• PubChem CID: 142410632
• Molecular Formula: C28H31ClN6O5
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.20
• IUPAC Name: 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
• SMILES: COCCNC(=O)c1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)[nH]n4)c(Cl)c3)ccnc2cc1OC
• InChI: InChI=1S/C28H31ClN6O5/c1-28(2,3)24-15-25(35-34-24)33-27(37)32-20-7-6-16(12-19(20)29)40-22-8-9-30-21-14-23(39-5)18(13-17(21)22)26(36)31-10-11-38-4/h6-9,12-15H,10-11H2,1-5H3,(H,31,36)(H3,32,33,34,35,37)
• InChIKey: AXBPLNPMAXXKEC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 139.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide?

The IUPAC name of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide (CID 142410632) is 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide?

The canonical SMILES for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide is COCCNC(=O)c1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)[nH]n4)c(Cl)c3)ccnc2cc1OC.

What is the InChIKey of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide?

The InChIKey is AXBPLNPMAXXKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O5/c1-28(2,3)24-15-25(35-34-24)33-27(37)32-20-7-6-16(12-19(20)29)40-22-8-9-30-21-14-23(39-5)18(13-17(21)22)26(36)31-10-11-38-4/h6-9,12-15H,10-11H2,1-5H3,(H,31,36)(H3,32,33,34,35,37).

What are the key properties of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide?

4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide has a molecular weight of 567.05 g/mol, XLogP of 5.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide is sourced from PubChem (CID 142410632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).