(2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid

C33H37F4N3O4 — CID 126749178

IUPAC(2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C3CCC3)C[C@@]2(F)C(=O)N2C[C@@H]3c4ccc(C(F)(F)F)cc4N4CCC(C(=O)O)CC4[C@H]3C2)cc1
InChIInChI=1S/C33H37F4N3O4/c1-44-23-8-5-19(6-9-23)27-17-39(22-3-2-4-22)18-32(27,34)31(43)38-15-25-24-10-7-21(33(35,36)37)14-29(24)40-12-11-20(30(41)42)13-28(40)26(25)16-38/h5-10,14,20,22,25-28H,2-4,11-13,15-18H2,1H3,(H,41,42)/t20?,25-,26+,27+,28?,32+/m1/s1
InChIKeyLBIFPZUNZUXYCQ-IHMMBQTQSA-N
MW615.67 g/mol
LogP5.30
Rot. Bonds5

About (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid

(2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid (PubChem CID 126749178) has the molecular formula C33H37F4N3O4 and a molecular weight of 615.67 g/mol. Its IUPAC name is (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
PubChem CID126749178
Molecular FormulaC33H37F4N3O4
Molecular Weight615.67 g/mol
Exact Mass615.27
IUPAC Name(2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C3CCC3)C[C@@]2(F)C(=O)N2C[C@@H]3c4ccc(C(F)(F)F)cc4N4CCC(C(=O)O)CC4[C@H]3C2)cc1
InChIInChI=1S/C33H37F4N3O4/c1-44-23-8-5-19(6-9-23)27-17-39(22-3-2-4-22)18-32(27,34)31(43)38-15-25-24-10-7-21(33(35,36)37)14-29(24)40-12-11-20(30(41)42)13-28(40)26(25)16-38/h5-10,14,20,22,25-28H,2-4,11-13,15-18H2,1H3,(H,41,42)/t20?,25-,26+,27+,28?,32+/m1/s1
InChIKeyLBIFPZUNZUXYCQ-IHMMBQTQSA-N
XLogP5.30
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid with MolForge

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Related Compounds

(2S,7S)-4-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-N,N-dimethyl-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxamide
CID 126748880
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186937
(2S,6R)-4-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)-1-(4-methyloxan-4-yl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid
CID 118551153
1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736886
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(4-oxocyclohexyl)pyrrolidine-3-carbonyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride
CID 126736882
1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 175042324
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186935
4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid
CID 130195878
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylic acid
CID 130195455
methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130195461
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736898
1-[2-[(3S,4R)-1-[(3R,4R)-4-(4-cyanophenyl)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130187144

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid?
The IUPAC name of (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid (CID 126749178) is (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid.
What is the SMILES notation for (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid?
The canonical SMILES for (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid is COc1ccc([C@@H]2CN(C3CCC3)C[C@@]2(F)C(=O)N2C[C@@H]3c4ccc(C(F)(F)F)cc4N4CCC(C(=O)O)CC4[C@H]3C2)cc1.
What is the InChIKey of (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid?
The InChIKey is LBIFPZUNZUXYCQ-IHMMBQTQSA-N. The full InChI is InChI=1S/C33H37F4N3O4/c1-44-23-8-5-19(6-9-23)27-17-39(22-3-2-4-22)18-32(27,34)31(43)38-15-25-24-10-7-21(33(35,36)37)14-29(24)40-12-11-20(30(41)42)13-28(40)26(25)16-38/h5-10,14,20,22,25-28H,2-4,11-13,15-18H2,1H3,(H,41,42)/t20?,25-,26+,27+,28?,32+/m1/s1.
What are the key properties of (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid?
(2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid has a molecular weight of 615.67 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(3R,4R)-1-cyclobutyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylic acid is sourced from PubChem (CID 126749178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).