(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate

C34H32F4N4O7S — CID 87458127

IUPAC(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
SMILESCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CC[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H]2c2ccccc2S(=O)(=O)C(C)C)ccc1F
InChIInChI=1S/C34H32F4N4O7S/c1-18(2)50(46,47)27-7-5-4-6-23(27)29-24(32(44)49-33(45)34(36,37)38)13-15-42(29)31(43)28(20-8-11-25(35)26(17-20)48-3)41-21-9-10-22-19(16-21)12-14-40-30(22)39/h4-12,14,16-18,24,28-29,41H,13,15H2,1-3H3,(H2,39,40)/t24-,28-,29-/m1/s1
InChIKeyLSVQZHGRRWORAB-SUHSUELASA-N
MW716.71 g/mol
LogP5.52
Rot. Bonds9

About (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate

(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 87458127) has the molecular formula C34H32F4N4O7S and a molecular weight of 716.71 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
PubChem CID87458127
Molecular FormulaC34H32F4N4O7S
Molecular Weight716.71 g/mol
Exact Mass716.19
IUPAC Name(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
SMILESCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CC[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H]2c2ccccc2S(=O)(=O)C(C)C)ccc1F
InChIInChI=1S/C34H32F4N4O7S/c1-18(2)50(46,47)27-7-5-4-6-23(27)29-24(32(44)49-33(45)34(36,37)38)13-15-42(29)31(43)28(20-8-11-25(35)26(17-20)48-3)41-21-9-10-22-19(16-21)12-14-40-30(22)39/h4-12,14,16-18,24,28-29,41H,13,15H2,1-3H3,(H2,39,40)/t24-,28-,29-/m1/s1
InChIKeyLSVQZHGRRWORAB-SUHSUELASA-N
XLogP5.52
TPSA157.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.71
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate (CID 87458127) is (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate is COc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CC[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H]2c2ccccc2S(=O)(=O)C(C)C)ccc1F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is LSVQZHGRRWORAB-SUHSUELASA-N. The full InChI is InChI=1S/C34H32F4N4O7S/c1-18(2)50(46,47)27-7-5-4-6-23(27)29-24(32(44)49-33(45)34(36,37)38)13-15-42(29)31(43)28(20-8-11-25(35)26(17-20)48-3)41-21-9-10-22-19(16-21)12-14-40-30(22)39/h4-12,14,16-18,24,28-29,41H,13,15H2,1-3H3,(H2,39,40)/t24-,28-,29-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?
(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 716.71 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 87458127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).