1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C45H43N9O4S — CID 170578424

About 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170578424) has the molecular formula C45H43N9O4S and a molecular weight of 805.97 g/mol. Its IUPAC name is 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170578424
• Molecular Formula: C45H43N9O4S
• Molecular Weight: 805.97 g/mol
• Exact Mass: 805.32
• IUPAC Name: 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(c2cc(-c3cnc(N4CC(c5ccc6cc(-c7ccccc7O)nnc6c5)C4)nc3)no2)C(C)C)cc1
• InChI: InChI=1S/C45H43N9O4S/c1-26(2)41(44(57)54-16-6-8-38(54)43(56)46-20-28-10-12-29(13-11-28)42-27(3)49-25-59-42)40-19-36(52-58-40)32-21-47-45(48-22-32)53-23-33(24-53)30-14-15-31-18-37(51-50-35(31)17-30)34-7-4-5-9-39(34)55/h4-5,7,9-15,17-19,21-22,25-26,33,38,41,55H,6,8,16,20,23-24H2,1-3H3,(H,46,56)
• InChIKey: XSZZRIWXYVMWBO-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 163.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.97
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170578424) is 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(c2cc(-c3cnc(N4CC(c5ccc6cc(-c7ccccc7O)nnc6c5)C4)nc3)no2)C(C)C)cc1.

What is the InChIKey of 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XSZZRIWXYVMWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N9O4S/c1-26(2)41(44(57)54-16-6-8-38(54)43(56)46-20-28-10-12-29(13-11-28)42-27(3)49-25-59-42)40-19-36(52-58-40)32-21-47-45(48-22-32)53-23-33(24-53)30-14-15-31-18-37(51-50-35(31)17-30)34-7-4-5-9-39(34)55/h4-5,7,9-15,17-19,21-22,25-26,33,38,41,55H,6,8,16,20,23-24H2,1-3H3,(H,46,56).

What are the key properties of 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 805.97 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-7-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170578424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).