[(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate

C29H26ClF2N5O5 — CID 71001955

About [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate

[(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 71001955) has the molecular formula C29H26ClF2N5O5 and a molecular weight of 598.01 g/mol. Its IUPAC name is [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate
• PubChem CID: 71001955
• Molecular Formula: C29H26ClF2N5O5
• Molecular Weight: 598.01 g/mol
• Exact Mass: 597.16
• IUPAC Name: [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OCC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)[C@@H](c2ccc(F)cc2)C=N1
• InChI: InChI=1S/C29H26ClF2N5O5/c1-14(2)25(33)29(40)41-13-20-23(26(38)18(12-36-20)15-3-5-16(31)6-4-15)28(39)37-17-7-8-21(19(32)11-17)42-22-9-10-35-27(34)24(22)30/h3-12,14,18,25H,13,33H2,1-2H3,(H2,34,35)(H,37,39)/t18-,25?/m1/s1
• InChIKey: HRCJMQXEZQIJAB-YDONVPIESA-N
• XLogP: 4.54
• TPSA: 158.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.01
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate?

The IUPAC name of [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate (CID 71001955) is [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate.

What is the SMILES notation for [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate?

The canonical SMILES for [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)[C@@H](c2ccc(F)cc2)C=N1.

What is the InChIKey of [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate?

The InChIKey is HRCJMQXEZQIJAB-YDONVPIESA-N. The full InChI is InChI=1S/C29H26ClF2N5O5/c1-14(2)25(33)29(40)41-13-20-23(26(38)18(12-36-20)15-3-5-16(31)6-4-15)28(39)37-17-7-8-21(19(32)11-17)42-22-9-10-35-27(34)24(22)30/h3-12,14,18,25H,13,33H2,1-2H3,(H2,34,35)(H,37,39)/t18-,25?/m1/s1.

What are the key properties of [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate?

[(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 598.01 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 71001955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).