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

C39H36F2N4O4S — CID 121406546

IUPAC1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCc1cc(F)ccc1-c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)c(F)c1
InChIInChI=1S/C39H36F2N4O4S/c1-22-15-28(40)10-12-29(22)25-9-11-30(31(41)17-25)26-18-42-35(43-19-26)24-7-5-23(6-8-24)16-32(37(47)45-20-27(21-45)38(48)49)44-36(46)33-13-14-34(50-33)39(2,3)4/h5-15,17-19,27,32H,16,20-21H2,1-4H3,(H,44,46)(H,48,49)/t32-/m0/s1
InChIKeyNRMMTCDPIWSLCT-YTTGMZPUSA-N
MW694.80 g/mol
LogP7.31
Rot. Bonds9

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

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121406546) has the molecular formula C39H36F2N4O4S and a molecular weight of 694.80 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
PubChem CID121406546
Molecular FormulaC39H36F2N4O4S
Molecular Weight694.80 g/mol
Exact Mass694.24
IUPAC Name1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCc1cc(F)ccc1-c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)c(F)c1
InChIInChI=1S/C39H36F2N4O4S/c1-22-15-28(40)10-12-29(22)25-9-11-30(31(41)17-25)26-18-42-35(43-19-26)24-7-5-23(6-8-24)16-32(37(47)45-20-27(21-45)38(48)49)44-36(46)33-13-14-34(50-33)39(2,3)4/h5-15,17-19,27,32H,16,20-21H2,1-4H3,(H,44,46)(H,48,49)/t32-/m0/s1
InChIKeyNRMMTCDPIWSLCT-YTTGMZPUSA-N
XLogP7.31
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.80
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 121406546) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is Cc1cc(F)ccc1-c1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)c(F)c1.
What is the InChIKey of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is NRMMTCDPIWSLCT-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H36F2N4O4S/c1-22-15-28(40)10-12-29(22)25-9-11-30(31(41)17-25)26-18-42-35(43-19-26)24-7-5-23(6-8-24)16-32(37(47)45-20-27(21-45)38(48)49)44-36(46)33-13-14-34(50-33)39(2,3)4/h5-15,17-19,27,32H,16,20-21H2,1-4H3,(H,44,46)(H,48,49)/t32-/m0/s1.
What are the key properties of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 694.80 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121406546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).