DGNSLVWDCQMJID-XMCHAPAWSA-N

C₂₇H₂₁F₄N₇O₄ — CID 118323611

About DGNSLVWDCQMJID-XMCHAPAWSA-N

DGNSLVWDCQMJID-XMCHAPAWSA-N (PubChem CID 118323611) has the molecular formula C₂₇H₂₁F₄N₇O₄ and a molecular weight of 583.50 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: DGNSLVWDCQMJID-XMCHAPAWSA-N
• PubChem CID: 118323611
• Molecular Formula: C₂₇H₂₁F₄N₇O₄
• Molecular Weight: 583.50 g/mol
• Exact Mass: 583.16
• IUPAC Name: 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cncnc3)cc12
• InChI: InChI=1S/C27H21F4N7O4/c28-23-17(2-1-3-21(23)42-27(29,30)31)35-26(41)20-8-14-7-19(14)38(20)22(39)11-37-18-5-4-13(15-9-33-12-34-10-15)6-16(18)24(36-37)25(32)40/h1-6,9-10,12,14,19-20H,7-8,11H2,(H2,32,40)(H,35,41)/t14-,19-,20+/m1/s1
• InChIKey: DGNSLVWDCQMJID-XMCHAPAWSA-N
• XLogP: 3.26
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of DGNSLVWDCQMJID-XMCHAPAWSA-N?

The IUPAC name of DGNSLVWDCQMJID-XMCHAPAWSA-N (CID 118323611) is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide.

What is the SMILES notation for DGNSLVWDCQMJID-XMCHAPAWSA-N?

The canonical SMILES for DGNSLVWDCQMJID-XMCHAPAWSA-N is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cncnc3)cc12.

What is the InChIKey of DGNSLVWDCQMJID-XMCHAPAWSA-N?

The InChIKey is DGNSLVWDCQMJID-XMCHAPAWSA-N. The full InChI is InChI=1S/C27H21F4N7O4/c28-23-17(2-1-3-21(23)42-27(29,30)31)35-26(41)20-8-14-7-19(14)38(20)22(39)11-37-18-5-4-13(15-9-33-12-34-10-15)6-16(18)24(36-37)25(32)40/h1-6,9-10,12,14,19-20H,7-8,11H2,(H2,32,40)(H,35,41)/t14-,19-,20+/m1/s1.

What are the key properties of DGNSLVWDCQMJID-XMCHAPAWSA-N?

DGNSLVWDCQMJID-XMCHAPAWSA-N has a molecular weight of 583.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for DGNSLVWDCQMJID-XMCHAPAWSA-N is sourced from PubChem (CID 118323611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118323611 — identifiers, structure, computed properties (public domain)

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