1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid

C41H37F4N3O5S — CID 147389294

IUPAC1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid
SMILESCc1cc(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C41H37F4N3O5S/c1-23-15-26(10-12-34(23)53-41(43,44)45)27-9-11-31(32(42)17-27)29-19-46-37(47-20-29)25-7-5-24(6-8-25)16-28(38(50)48-21-30(22-48)39(51)52)18-33(49)35-13-14-36(54-35)40(2,3)4/h5-15,17,19-20,28,30H,16,18,21-22H2,1-4H3,(H,51,52)/t28-/m1/s1
InChIKeyDMNQURVPCLRMHP-MUUNZHRXSA-N
MW759.82 g/mol
LogP9.16
Rot. Bonds11

About 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid

1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid (PubChem CID 147389294) has the molecular formula C41H37F4N3O5S and a molecular weight of 759.82 g/mol. Its IUPAC name is 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid
PubChem CID147389294
Molecular FormulaC41H37F4N3O5S
Molecular Weight759.82 g/mol
Exact Mass759.24
IUPAC Name1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid
SMILESCc1cc(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C41H37F4N3O5S/c1-23-15-26(10-12-34(23)53-41(43,44)45)27-9-11-31(32(42)17-27)29-19-46-37(47-20-29)25-7-5-24(6-8-25)16-28(38(50)48-21-30(22-48)39(51)52)18-33(49)35-13-14-36(54-35)40(2,3)4/h5-15,17,19-20,28,30H,16,18,21-22H2,1-4H3,(H,51,52)/t28-/m1/s1
InChIKeyDMNQURVPCLRMHP-MUUNZHRXSA-N
XLogP9.16
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.82
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-[[4-[5-[4-(4-butylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]azetidine-3-carboxylic acid
CID 147588425
1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid
CID 159260301
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406557
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(1,1-difluoroethyl)-2-fluorophenyl]-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 145099286
1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid
CID 159004729
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 158411650
tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate
CID 121406533
(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 121406766
1-[(2R)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406684
1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(cyclopentylmethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 123237498
tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate
CID 159729216
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 121406676

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid (CID 147389294) is 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid is Cc1cc(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)ccc1OC(F)(F)F.
What is the InChIKey of 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid?
The InChIKey is DMNQURVPCLRMHP-MUUNZHRXSA-N. The full InChI is InChI=1S/C41H37F4N3O5S/c1-23-15-26(10-12-34(23)53-41(43,44)45)27-9-11-31(32(42)17-27)29-19-46-37(47-20-29)25-7-5-24(6-8-25)16-28(38(50)48-21-30(22-48)39(51)52)18-33(49)35-13-14-36(54-35)40(2,3)4/h5-15,17,19-20,28,30H,16,18,21-22H2,1-4H3,(H,51,52)/t28-/m1/s1.
What are the key properties of 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid?
1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid has a molecular weight of 759.82 g/mol, XLogP of 9.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 147389294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).