3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)

C29H27BrF7N5O6 — CID 87585657

IUPAC3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cc(O[C@@H]2CCOC2)c(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2ncc(Br)[nH]2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25BrFN5O2.2C2HF3O2/c1-2-13-7-18(23(27)20(8-13)34-16-5-6-33-12-16)22(25-30-11-21(26)32-25)19-10-14-9-15(28)3-4-17(14)24(29)31-19;2*3-2(4,5)1(6)7/h3-4,7-11,16,22H,2,5-6,12,28H2,1H3,(H2,29,31)(H,30,32);2*(H,6,7)/t16-,22?;;/m1../s1
InChIKeyMXHLMBAWWHBBPP-NMRSIFPMSA-N
MW754.45 g/mol
LogP6.20
Rot. Bonds6

About 3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)

3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585657) has the molecular formula C29H27BrF7N5O6 and a molecular weight of 754.45 g/mol. Its IUPAC name is 3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87585657
Molecular FormulaC29H27BrF7N5O6
Molecular Weight754.45 g/mol
Exact Mass753.10
IUPAC Name3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cc(O[C@@H]2CCOC2)c(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2ncc(Br)[nH]2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25BrFN5O2.2C2HF3O2/c1-2-13-7-18(23(27)20(8-13)34-16-5-6-33-12-16)22(25-30-11-21(26)32-25)19-10-14-9-15(28)3-4-17(14)24(29)31-19;2*3-2(4,5)1(6)7/h3-4,7-11,16,22H,2,5-6,12,28H2,1H3,(H2,29,31)(H,30,32);2*(H,6,7)/t16-,22?;;/m1../s1
InChIKeyMXHLMBAWWHBBPP-NMRSIFPMSA-N
XLogP6.20
TPSA186.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.45
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 87585657) is 3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) is CCc1cc(O[C@@H]2CCOC2)c(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2ncc(Br)[nH]2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MXHLMBAWWHBBPP-NMRSIFPMSA-N. The full InChI is InChI=1S/C25H25BrFN5O2.2C2HF3O2/c1-2-13-7-18(23(27)20(8-13)34-16-5-6-33-12-16)22(25-30-11-21(26)32-25)19-10-14-9-15(28)3-4-17(14)24(29)31-19;2*3-2(4,5)1(6)7/h3-4,7-11,16,22H,2,5-6,12,28H2,1H3,(H2,29,31)(H,30,32);2*(H,6,7)/t16-,22?;;/m1../s1.
What are the key properties of 3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)?
3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 754.45 g/mol, XLogP of 6.20, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1H-imidazol-2-yl)-[5-ethyl-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).