5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide

C37H34FN3O3S — CID 155085030

About 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide (PubChem CID 155085030) has the molecular formula C37H34FN3O3S and a molecular weight of 619.76 g/mol. Its IUPAC name is 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide
• PubChem CID: 155085030
• Molecular Formula: C37H34FN3O3S
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.23
• IUPAC Name: 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide
• SMILES: COc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(C)=C=O)cc4)nc3)c(F)c2)cc1
• InChI: InChI=1S/C37H34FN3O3S/c1-23(22-42)32(41-36(43)33-16-17-34(45-33)37(2,3)4)18-24-6-8-26(9-7-24)35-39-20-28(21-40-35)30-15-12-27(19-31(30)38)25-10-13-29(44-5)14-11-25/h6-17,19-21,32H,18H2,1-5H3,(H,41,43)/t32-/m0/s1
• InChIKey: LMABBAOCWXTOQL-YTTGMZPUSA-N
• XLogP: 8.10
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide (CID 155085030) is 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide is COc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(C)=C=O)cc4)nc3)c(F)c2)cc1.

What is the InChIKey of 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide?

The InChIKey is LMABBAOCWXTOQL-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H34FN3O3S/c1-23(22-42)32(41-36(43)33-16-17-34(45-33)37(2,3)4)18-24-6-8-26(9-7-24)35-39-20-28(21-40-35)30-15-12-27(19-31(30)38)25-10-13-29(44-5)14-11-25/h6-17,19-21,32H,18H2,1-5H3,(H,41,43)/t32-/m0/s1.

What are the key properties of 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide?

5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide has a molecular weight of 619.76 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(2S)-1-[4-[5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]-3-methyl-4-oxobut-3-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 155085030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).