N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide

C29H21FN4O2 — CID 176599378

About N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide

N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide (PubChem CID 176599378) has the molecular formula C29H21FN4O2 and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
• PubChem CID: 176599378
• Molecular Formula: C29H21FN4O2
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.16
• IUPAC Name: N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
• SMILES: Cc1cc(C#Cc2ccncc2)cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1
• InChI: InChI=1S/C29H21FN4O2/c1-18-14-20(7-6-19-10-12-31-13-11-19)15-26(32-18)29(36)34-28(23-17-22(30)8-9-27(23)35)25-16-21-4-2-3-5-24(21)33-25/h2-5,8-17,28,33,35H,1H3,(H,34,36)/t28-/m1/s1
• InChIKey: RKRQJMBWKNOVKX-MUUNZHRXSA-N
• XLogP: 5.03
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide?

The IUPAC name of N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide (CID 176599378) is N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide?

The canonical SMILES for N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide is Cc1cc(C#Cc2ccncc2)cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1.

What is the InChIKey of N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide?

The InChIKey is RKRQJMBWKNOVKX-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H21FN4O2/c1-18-14-20(7-6-19-10-12-31-13-11-19)15-26(32-18)29(36)34-28(23-17-22(30)8-9-27(23)35)25-16-21-4-2-3-5-24(21)33-25/h2-5,8-17,28,33,35H,1H3,(H,34,36)/t28-/m1/s1.

What are the key properties of N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide?

N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide is sourced from PubChem (CID 176599378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).