2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid

C30H31ClFN5O4 — CID 134280627

About 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid

2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid (PubChem CID 134280627) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
• PubChem CID: 134280627
• Molecular Formula: C30H31ClFN5O4
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.20
• IUPAC Name: 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
• SMILES: COC1CN(C(=O)c2cc3nc(-c4ccc(F)c(Cl)c4)cc(N(C)c4c(C)cccc4C)n3n2)CCC1CC(=O)O
• InChI: InChI=1S/C30H31ClFN5O4/c1-17-6-5-7-18(2)29(17)35(3)27-15-23(19-8-9-22(32)21(31)12-19)33-26-14-24(34-37(26)27)30(40)36-11-10-20(13-28(38)39)25(16-36)41-4/h5-9,12,14-15,20,25H,10-11,13,16H2,1-4H3,(H,38,39)
• InChIKey: MYKQONHMBZEPEH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid (CID 134280627) is 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid is COC1CN(C(=O)c2cc3nc(-c4ccc(F)c(Cl)c4)cc(N(C)c4c(C)cccc4C)n3n2)CCC1CC(=O)O.

What is the InChIKey of 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?

The InChIKey is MYKQONHMBZEPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c1-17-6-5-7-18(2)29(17)35(3)27-15-23(19-8-9-22(32)21(31)12-19)33-26-14-24(34-37(26)27)30(40)36-11-10-20(13-28(38)39)25(16-36)41-4/h5-9,12,14-15,20,25H,10-11,13,16H2,1-4H3,(H,38,39).

What are the key properties of 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?

2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid has a molecular weight of 580.06 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-(3-chloro-4-fluorophenyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid is sourced from PubChem (CID 134280627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).