LSXGMFAAXDMUAV-MHZLTWQESA-N

C₃₁H₃₀ClF₃N₈O — CID 134212319

About LSXGMFAAXDMUAV-MHZLTWQESA-N

LSXGMFAAXDMUAV-MHZLTWQESA-N (PubChem CID 134212319) has the molecular formula C₃₁H₃₀ClF₃N₈O and a molecular weight of 623.08 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: LSXGMFAAXDMUAV-MHZLTWQESA-N
• PubChem CID: 134212319
• Molecular Formula: C₃₁H₃₀ClF₃N₈O
• Molecular Weight: 623.08 g/mol
• Exact Mass: 622.22
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc12
• InChI: InChI=1S/C31H30ClF3N8O/c1-29(2,3)16-39-25-17(13-36)14-38-26-22(25)11-18(12-23(26)32)40-27(20-5-4-6-21-19(20)7-10-37-28(21)44)24-15-43(42-41-24)30(8-9-30)31(33,34)35/h4-7,10-12,14-15,27,40-42H,8-9,16H2,1-3H3,(H,37,44)(H,38,39)/t27-/m0/s1
• InChIKey: LSXGMFAAXDMUAV-MHZLTWQESA-N
• XLogP: 6.47
• TPSA: 120.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.08
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of LSXGMFAAXDMUAV-MHZLTWQESA-N?

The IUPAC name of LSXGMFAAXDMUAV-MHZLTWQESA-N (CID 134212319) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(1-oxo-2H-isoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for LSXGMFAAXDMUAV-MHZLTWQESA-N?

The canonical SMILES for LSXGMFAAXDMUAV-MHZLTWQESA-N is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc12.

What is the InChIKey of LSXGMFAAXDMUAV-MHZLTWQESA-N?

The InChIKey is LSXGMFAAXDMUAV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30ClF3N8O/c1-29(2,3)16-39-25-17(13-36)14-38-26-22(25)11-18(12-23(26)32)40-27(20-5-4-6-21-19(20)7-10-37-28(21)44)24-15-43(42-41-24)30(8-9-30)31(33,34)35/h4-7,10-12,14-15,27,40-42H,8-9,16H2,1-3H3,(H,37,44)(H,38,39)/t27-/m0/s1.

What are the key properties of LSXGMFAAXDMUAV-MHZLTWQESA-N?

LSXGMFAAXDMUAV-MHZLTWQESA-N has a molecular weight of 623.08 g/mol, XLogP of 6.47, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for LSXGMFAAXDMUAV-MHZLTWQESA-N is sourced from PubChem (CID 134212319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134212319 — identifiers, structure, computed properties (public domain)

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