NCIXWAXRKMWHBE-CJYUPILBSA-N

C₃₀H₃₈ClF₃N₄O₆S — CID 122503180

About NCIXWAXRKMWHBE-CJYUPILBSA-N

NCIXWAXRKMWHBE-CJYUPILBSA-N (PubChem CID 122503180) has the molecular formula C₃₀H₃₈ClF₃N₄O₆S and a molecular weight of 675.17 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: NCIXWAXRKMWHBE-CJYUPILBSA-N
• PubChem CID: 122503180
• Molecular Formula: C₃₀H₃₈ClF₃N₄O₆S
• Molecular Weight: 675.17 g/mol
• Exact Mass: 674.22
• IUPAC Name: N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide
• SMILES: CC(C)(C)OCCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(Cl)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2cc[nH]c12
• InChI: InChI=1S/C30H38ClF3N4O6S/c1-26(2,3)44-11-10-42-20-13-18(12-17-8-9-35-22(17)20)25(39)36-15-29(40,30(32,33)34)21-14-19-23(24(31)37-21)43-16-28(19,7)38-45(41)27(4,5)6/h8-9,12-14,35,38,40H,10-11,15-16H2,1-7H3,(H,36,39)/t28-,29-,45?/m1/s1
• InChIKey: NCIXWAXRKMWHBE-CJYUPILBSA-N
• XLogP: 5.25
• TPSA: 134.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.17
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of NCIXWAXRKMWHBE-CJYUPILBSA-N?

The IUPAC name of NCIXWAXRKMWHBE-CJYUPILBSA-N (CID 122503180) is N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide.

What is the SMILES notation for NCIXWAXRKMWHBE-CJYUPILBSA-N?

The canonical SMILES for NCIXWAXRKMWHBE-CJYUPILBSA-N is CC(C)(C)OCCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(Cl)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2cc[nH]c12.

What is the InChIKey of NCIXWAXRKMWHBE-CJYUPILBSA-N?

The InChIKey is NCIXWAXRKMWHBE-CJYUPILBSA-N. The full InChI is InChI=1S/C30H38ClF3N4O6S/c1-26(2,3)44-11-10-42-20-13-18(12-17-8-9-35-22(17)20)25(39)36-15-29(40,30(32,33)34)21-14-19-23(24(31)37-21)43-16-28(19,7)38-45(41)27(4,5)6/h8-9,12-14,35,38,40H,10-11,15-16H2,1-7H3,(H,36,39)/t28-,29-,45?/m1/s1.

What are the key properties of NCIXWAXRKMWHBE-CJYUPILBSA-N?

NCIXWAXRKMWHBE-CJYUPILBSA-N has a molecular weight of 675.17 g/mol, XLogP of 5.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for NCIXWAXRKMWHBE-CJYUPILBSA-N is sourced from PubChem (CID 122503180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122503180 — identifiers, structure, computed properties (public domain)

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