4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide

C27H29ClFN5O3 — CID 171645376

About 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide (PubChem CID 171645376) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide
• PubChem CID: 171645376
• Molecular Formula: C27H29ClFN5O3
• Molecular Weight: 526.01 g/mol
• Exact Mass: 525.19
• IUPAC Name: 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide
• SMILES: CNC(=O)C1=CC2=C(Oc3cc(F)c(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C)C=CNC2C=C1Cl
• InChI: InChI=1S/C27H29ClFN5O3/c1-15-8-16(9-25(35)33-17-13-32-34(14-17)27(2,3)4)21(29)12-24(15)37-23-6-7-31-22-11-20(28)18(10-19(22)23)26(36)30-5/h6-8,10-14,22,31H,9H2,1-5H3,(H,30,36)(H,33,35)
• InChIKey: LXBHPRQUQUAWNI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.01
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
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]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide?

The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide (CID 171645376) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide?

The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide is CNC(=O)C1=CC2=C(Oc3cc(F)c(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C)C=CNC2C=C1Cl.

What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide?

The InChIKey is LXBHPRQUQUAWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-15-8-16(9-25(35)33-17-13-32-34(14-17)27(2,3)4)21(29)12-24(15)37-23-6-7-31-22-11-20(28)18(10-19(22)23)26(36)30-5/h6-8,10-14,22,31H,9H2,1-5H3,(H,30,36)(H,33,35).

What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide?

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide has a molecular weight of 526.01 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 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]-5-fluoro-2-methylphenoxy]-7-chloro-N-methyl-1,8a-dihydroquinoline-6-carboxamide is sourced from PubChem (CID 171645376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).