4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide

C26H26ClN5O3 — CID 171646240

About 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide (PubChem CID 171646240) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide
• PubChem CID: 171646240
• Molecular Formula: C26H26ClN5O3
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.17
• IUPAC Name: 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(Cl)c1Oc1ccnc2ccc(C(N)=O)cc12
• InChI: InChI=1S/C26H26ClN5O3/c1-15-9-16(11-23(33)31-18-13-30-32(14-18)26(2,3)4)10-20(27)24(15)35-22-7-8-29-21-6-5-17(25(28)34)12-19(21)22/h5-10,12-14H,11H2,1-4H3,(H2,28,34)(H,31,33)
• InChIKey: NUKPJFAJXFEODJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide?

The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide (CID 171646240) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide?

The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(Cl)c1Oc1ccnc2ccc(C(N)=O)cc12.

What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide?

The InChIKey is NUKPJFAJXFEODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-15-9-16(11-23(33)31-18-13-30-32(14-18)26(2,3)4)10-20(27)24(15)35-22-7-8-29-21-6-5-17(25(28)34)12-19(21)22/h5-10,12-14H,11H2,1-4H3,(H2,28,34)(H,31,33).

What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide?

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide is sourced from PubChem (CID 171646240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).