JANUVZSMKBETDI-XIFFEERXSA-N

C₃₈H₄₀ClF₂N₅O₄S — CID 134399907

About JANUVZSMKBETDI-XIFFEERXSA-N

JANUVZSMKBETDI-XIFFEERXSA-N (PubChem CID 134399907) has the molecular formula C₃₈H₄₀ClF₂N₅O₄S and a molecular weight of 736.29 g/mol. Its IUPAC name is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: JANUVZSMKBETDI-XIFFEERXSA-N
• PubChem CID: 134399907
• Molecular Formula: C₃₈H₄₀ClF₂N₅O₄S
• Molecular Weight: 736.29 g/mol
• Exact Mass: 735.25
• IUPAC Name: (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(=O)N1CC(N2CCC(c3nn(C(F)F)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)cc34)CC2)C1
• InChI: InChI=1S/C38H40ClF2N5O4S/c1-20-16-28-34(31(22-6-9-25(39)10-7-22)30(20)33(36(48)49)50-38(3,4)5)51-35(42-28)24-8-11-29-27(17-24)32(43-46(29)37(40)41)23-12-14-44(15-13-23)26-18-45(19-26)21(2)47/h6-11,16-17,23,26,33,37H,12-15,18-19H2,1-5H3,(H,48,49)/t33-/m0/s1
• InChIKey: JANUVZSMKBETDI-XIFFEERXSA-N
• XLogP: 8.69
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.29
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of JANUVZSMKBETDI-XIFFEERXSA-N?

The IUPAC name of JANUVZSMKBETDI-XIFFEERXSA-N (CID 134399907) is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for JANUVZSMKBETDI-XIFFEERXSA-N?

The canonical SMILES for JANUVZSMKBETDI-XIFFEERXSA-N is CC(=O)N1CC(N2CCC(c3nn(C(F)F)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)cc34)CC2)C1.

What is the InChIKey of JANUVZSMKBETDI-XIFFEERXSA-N?

The InChIKey is JANUVZSMKBETDI-XIFFEERXSA-N. The full InChI is InChI=1S/C38H40ClF2N5O4S/c1-20-16-28-34(31(22-6-9-25(39)10-7-22)30(20)33(36(48)49)50-38(3,4)5)51-35(42-28)24-8-11-29-27(17-24)32(43-46(29)37(40)41)23-12-14-44(15-13-23)26-18-45(19-26)21(2)47/h6-11,16-17,23,26,33,37H,12-15,18-19H2,1-5H3,(H,48,49)/t33-/m0/s1.

What are the key properties of JANUVZSMKBETDI-XIFFEERXSA-N?

JANUVZSMKBETDI-XIFFEERXSA-N has a molecular weight of 736.29 g/mol, XLogP of 8.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for JANUVZSMKBETDI-XIFFEERXSA-N is sourced from PubChem (CID 134399907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134399907 — identifiers, structure, computed properties (public domain)

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