N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide

C28H29ClFN5O4 — CID 170154058

About N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide (PubChem CID 170154058) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide
• PubChem CID: 170154058
• Molecular Formula: C28H29ClFN5O4
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide
• SMILES: CCc1cc(Nc2ncc(C)c(-n3ccc(C(=O)N[C@H](CO)c4ccc(F)c(Cl)c4)c3)n2)cc(OC)c1OC
• InChI: InChI=1S/C28H29ClFN5O4/c1-5-17-10-20(12-24(38-3)25(17)39-4)32-28-31-13-16(2)26(34-28)35-9-8-19(14-35)27(37)33-23(15-36)18-6-7-22(30)21(29)11-18/h6-14,23,36H,5,15H2,1-4H3,(H,33,37)(H,31,32,34)/t23-/m1/s1
• InChIKey: HJHQQADIXOHOKK-HSZRJFAPSA-N
• XLogP: 5.15
• TPSA: 110.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide?

The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide (CID 170154058) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide is CCc1cc(Nc2ncc(C)c(-n3ccc(C(=O)N[C@H](CO)c4ccc(F)c(Cl)c4)c3)n2)cc(OC)c1OC.

What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide?

The InChIKey is HJHQQADIXOHOKK-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-5-17-10-20(12-24(38-3)25(17)39-4)32-28-31-13-16(2)26(34-28)35-9-8-19(14-35)27(37)33-23(15-36)18-6-7-22(30)21(29)11-18/h6-14,23,36H,5,15H2,1-4H3,(H,33,37)(H,31,32,34)/t23-/m1/s1.

What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide?

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 554.02 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1-[2-(3-ethyl-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 170154058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).