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

C40H36F4N4O4S — CID 145099286

About 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

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 (PubChem CID 145099286) has the molecular formula C40H36F4N4O4S and a molecular weight of 744.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145099286
• Molecular Formula: C40H36F4N4O4S
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.24
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(-c5ccc(C(C)(F)F)cc5F)cc4F)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1
• InChI: InChI=1S/C40H36F4N4O4S/c1-39(2,3)34-14-13-33(53-34)36(49)47-32(37(50)48-20-26(21-48)38(51)52)15-22-5-7-23(8-6-22)35-45-18-25(19-46-35)29-11-9-24(16-30(29)41)28-12-10-27(17-31(28)42)40(4,43)44/h5-14,16-19,26,32H,15,20-21H2,1-4H3,(H,47,49)(H,51,52)/t32-/m0/s1
• InChIKey: LULAKJCZKXUZLY-YTTGMZPUSA-N
• XLogP: 8.11
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.81
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(-c5ccc(C(C)(F)F)cc5F)cc4F)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.

What is the InChIKey of 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?

The InChIKey is LULAKJCZKXUZLY-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H36F4N4O4S/c1-39(2,3)34-14-13-33(53-34)36(49)47-32(37(50)48-20-26(21-48)38(51)52)15-22-5-7-23(8-6-22)35-45-18-25(19-46-35)29-11-9-24(16-30(29)41)28-12-10-27(17-31(28)42)40(4,43)44/h5-14,16-19,26,32H,15,20-21H2,1-4H3,(H,47,49)(H,51,52)/t32-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 744.81 g/mol, XLogP of 8.11, 10 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-[4-[4-(1,1-difluoroethyl)-2-fluorophenyl]-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 145099286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).