5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide

C27H27FN6O3 — CID 71174582

About 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide

5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide (PubChem CID 71174582) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide
• PubChem CID: 71174582
• Molecular Formula: C27H27FN6O3
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.21
• IUPAC Name: 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide
• SMILES: CC(=O)NC1CCN(Cc2cc(Oc3ccc4c(ccn4C(=O)Nc4ccc(F)c(C)c4)c3)ncn2)C1
• InChI: InChI=1S/C27H27FN6O3/c1-17-11-20(3-5-24(17)28)32-27(36)34-10-7-19-12-23(4-6-25(19)34)37-26-13-22(29-16-30-26)15-33-9-8-21(14-33)31-18(2)35/h3-7,10-13,16,21H,8-9,14-15H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: WLDCFVHBVCEWQD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide?

The IUPAC name of 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide (CID 71174582) is 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide.

What is the SMILES notation for 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide?

The canonical SMILES for 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide is CC(=O)NC1CCN(Cc2cc(Oc3ccc4c(ccn4C(=O)Nc4ccc(F)c(C)c4)c3)ncn2)C1.

What is the InChIKey of 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide?

The InChIKey is WLDCFVHBVCEWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-17-11-20(3-5-24(17)28)32-27(36)34-10-7-19-12-23(4-6-25(19)34)37-26-13-22(29-16-30-26)15-33-9-8-21(14-33)31-18(2)35/h3-7,10-13,16,21H,8-9,14-15H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide?

5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(3-acetamidopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-(4-fluoro-3-methylphenyl)indole-1-carboxamide is sourced from PubChem (CID 71174582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).