1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

C42H43FN4O4S — CID 121399007

IUPAC1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)cc1
InChIInChI=1S/C42H43FN4O4S/c1-5-6-7-26-8-12-28(13-9-26)30-16-17-33(34(43)21-30)31-22-44-38(45-23-31)29-14-10-27(11-15-29)20-35(40(49)47-24-32(25-47)41(50)51)46-39(48)36-18-19-37(52-36)42(2,3)4/h8-19,21-23,32,35H,5-7,20,24-25H2,1-4H3,(H,46,48)(H,50,51)
InChIKeyJVIFCROQZSTIFR-UHFFFAOYSA-N
MW718.90 g/mol
LogP8.20
Rot. Bonds12

About 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121399007) has the molecular formula C42H43FN4O4S and a molecular weight of 718.90 g/mol. Its IUPAC name is 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
PubChem CID121399007
Molecular FormulaC42H43FN4O4S
Molecular Weight718.90 g/mol
Exact Mass718.30
IUPAC Name1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)cc1
InChIInChI=1S/C42H43FN4O4S/c1-5-6-7-26-8-12-28(13-9-26)30-16-17-33(34(43)21-30)31-22-44-38(45-23-31)29-14-10-27(11-15-29)20-35(40(49)47-24-32(25-47)41(50)51)46-39(48)36-18-19-37(52-36)42(2,3)4/h8-19,21-23,32,35H,5-7,20,24-25H2,1-4H3,(H,46,48)(H,50,51)
InChIKeyJVIFCROQZSTIFR-UHFFFAOYSA-N
XLogP8.20
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (CID 121399007) is 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is CCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)cc1.
What is the InChIKey of 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is JVIFCROQZSTIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43FN4O4S/c1-5-6-7-26-8-12-28(13-9-26)30-16-17-33(34(43)21-30)31-22-44-38(45-23-31)29-14-10-27(11-15-29)20-35(40(49)47-24-32(25-47)41(50)51)46-39(48)36-18-19-37(52-36)42(2,3)4/h8-19,21-23,32,35H,5-7,20,24-25H2,1-4H3,(H,46,48)(H,50,51).
What are the key properties of 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 718.90 g/mol, XLogP of 8.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121399007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).