N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

C32H33FN6O3 — CID 71133390

About N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 71133390) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
• PubChem CID: 71133390
• Molecular Formula: C32H33FN6O3
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.26
• IUPAC Name: N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc(CF)c2)cc1NC(=O)c1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1
• InChI: InChI=1S/C32H33FN6O3/c1-22-10-11-27(36-30(40)24-7-4-6-23(16-24)19-33)18-29(22)38-31(41)25-20-34-32(35-21-25)37-26-8-5-9-28(17-26)42-15-14-39-12-2-3-13-39/h4-11,16-18,20-21H,2-3,12-15,19H2,1H3,(H,36,40)(H,38,41)(H,34,35,37)
• InChIKey: KXLXUGXURCOUDD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?

The IUPAC name of N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (CID 71133390) is N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cccc(CF)c2)cc1NC(=O)c1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1.

What is the InChIKey of N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?

The InChIKey is KXLXUGXURCOUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-22-10-11-27(36-30(40)24-7-4-6-23(16-24)19-33)18-29(22)38-31(41)25-20-34-32(35-21-25)37-26-8-5-9-28(17-26)42-15-14-39-12-2-3-13-39/h4-11,16-18,20-21H,2-3,12-15,19H2,1H3,(H,36,40)(H,38,41)(H,34,35,37).

What are the key properties of N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?

N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 568.65 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71133390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).