N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide

C27H21Cl2F4N5O3 — CID 89200633

About N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide

N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide (PubChem CID 89200633) has the molecular formula C27H21Cl2F4N5O3 and a molecular weight of 610.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
• PubChem CID: 89200633
• Molecular Formula: C27H21Cl2F4N5O3
• Molecular Weight: 610.40 g/mol
• Exact Mass: 609.10
• IUPAC Name: N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
• SMILES: NC(=O)[C@H](Cc1cc(F)c(F)c(F)c1F)NC(=O)CCCOc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H21Cl2F4N5O3/c28-17-6-5-16(11-18(17)29)38-23(12-20(37-38)14-3-1-7-35-13-14)41-8-2-4-22(39)36-21(27(34)40)10-15-9-19(30)25(32)26(33)24(15)31/h1,3,5-7,9,11-13,21H,2,4,8,10H2,(H2,34,40)(H,36,39)/t21-/m0/s1
• InChIKey: PYMHFSFFISTCJQ-NRFANRHFSA-N
• XLogP: 5.17
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.40
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?

The IUPAC name of N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide (CID 89200633) is N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide is NC(=O)[C@H](Cc1cc(F)c(F)c(F)c1F)NC(=O)CCCOc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?

The InChIKey is PYMHFSFFISTCJQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H21Cl2F4N5O3/c28-17-6-5-16(11-18(17)29)38-23(12-20(37-38)14-3-1-7-35-13-14)41-8-2-4-22(39)36-21(27(34)40)10-15-9-19(30)25(32)26(33)24(15)31/h1,3,5-7,9,11-13,21H,2,4,8,10H2,(H2,34,40)(H,36,39)/t21-/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?

N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide has a molecular weight of 610.40 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide is sourced from PubChem (CID 89200633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).