tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate

C29H29BrF6N4O4 — CID 170612130

About tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate

tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate (PubChem CID 170612130) has the molecular formula C29H29BrF6N4O4 and a molecular weight of 691.47 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate
• PubChem CID: 170612130
• Molecular Formula: C29H29BrF6N4O4
• Molecular Weight: 691.47 g/mol
• Exact Mass: 690.13
• IUPAC Name: tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate
• SMILES: COc1ccc(NC(=O)c2cc(F)c(C(F)(F)F)cc2Nc2ccc(F)c(F)c2C(C)CCNC(=O)OC(C)(C)C)c(Br)n1
• InChI: InChI=1S/C29H29BrF6N4O4/c1-14(10-11-37-27(42)44-28(2,3)4)23-19(7-6-17(31)24(23)33)38-21-13-16(29(34,35)36)18(32)12-15(21)26(41)39-20-8-9-22(43-5)40-25(20)30/h6-9,12-14,38H,10-11H2,1-5H3,(H,37,42)(H,39,41)
• InChIKey: PHDIRKBHKYQULJ-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.47
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate?

The IUPAC name of tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate (CID 170612130) is tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate is COc1ccc(NC(=O)c2cc(F)c(C(F)(F)F)cc2Nc2ccc(F)c(F)c2C(C)CCNC(=O)OC(C)(C)C)c(Br)n1.

What is the InChIKey of tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate?

The InChIKey is PHDIRKBHKYQULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrF6N4O4/c1-14(10-11-37-27(42)44-28(2,3)4)23-19(7-6-17(31)24(23)33)38-21-13-16(29(34,35)36)18(32)12-15(21)26(41)39-20-8-9-22(43-5)40-25(20)30/h6-9,12-14,38H,10-11H2,1-5H3,(H,37,42)(H,39,41).

What are the key properties of tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate?

tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate has a molecular weight of 691.47 g/mol, XLogP of 8.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate is sourced from PubChem (CID 170612130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).