N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide

C43H41F2N5O6 — CID 164578932

About N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide (PubChem CID 164578932) has the molecular formula C43H41F2N5O6 and a molecular weight of 761.83 g/mol. Its IUPAC name is N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 164578932
• Molecular Formula: C43H41F2N5O6
• Molecular Weight: 761.83 g/mol
• Exact Mass: 761.30
• IUPAC Name: N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
• SMILES: COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCC5)cc(-c5ccc(F)cc5)c4=O)cc3F)c2)ccc1O[C@@H]1CCN(CC2COC2)C1=O
• InChI: InChI=1S/C43H41F2N5O6/c1-54-39-16-28(7-12-37(39)56-38-13-14-50(43(38)53)20-26-23-55-24-26)29-15-33(41(46)47-18-29)32-11-10-31(17-36(32)45)48-42(52)35-22-49(19-25-3-2-4-25)21-34(40(35)51)27-5-8-30(44)9-6-27/h5-12,15-18,21-22,25-26,38H,2-4,13-14,19-20,23-24H2,1H3,(H2,46,47)(H,48,52)/t38-/m1/s1
• InChIKey: JGOYICMYTCUNPK-KXQOOQHDSA-N
• XLogP: 6.79
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.83
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide (CID 164578932) is N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide is COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCC5)cc(-c5ccc(F)cc5)c4=O)cc3F)c2)ccc1O[C@@H]1CCN(CC2COC2)C1=O.

What is the InChIKey of N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

The InChIKey is JGOYICMYTCUNPK-KXQOOQHDSA-N. The full InChI is InChI=1S/C43H41F2N5O6/c1-54-39-16-28(7-12-37(39)56-38-13-14-50(43(38)53)20-26-23-55-24-26)29-15-33(41(46)47-18-29)32-11-10-31(17-36(32)45)48-42(52)35-22-49(19-25-3-2-4-25)21-34(40(35)51)27-5-8-30(44)9-6-27/h5-12,15-18,21-22,25-26,38H,2-4,13-14,19-20,23-24H2,1H3,(H2,46,47)(H,48,52)/t38-/m1/s1.

What are the key properties of N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide has a molecular weight of 761.83 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 164578932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).