1-[2-[3-[2-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H57F3N10O6S2 — CID 135173574

About 1-[2-[3-[2-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135173574) has the molecular formula C54H57F3N10O6S2 and a molecular weight of 1063.24 g/mol. Its IUPAC name is 1-[2-[3-[2-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 135173574
• Molecular Formula: C54H57F3N10O6S2
• Molecular Weight: 1063.24 g/mol
• Exact Mass: 1062.39
• IUPAC Name: 1-[2-[3-[2-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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(OCCN3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)N8CCC(F)C8)c7F)c6c5)cc4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C54H57F3N10O6S2/c1-32(2)47(54(70)67-17-4-5-44(67)53(69)60-27-34-6-8-36(9-7-34)51-33(3)61-31-74-51)45-26-46(62-73-45)72-24-23-64-19-21-65(22-20-64)39-12-10-35(11-13-39)37-25-40-41(29-59-52(40)58-28-37)50(68)48-42(56)14-15-43(49(48)57)63-75(71)66-18-16-38(55)30-66/h6-15,25-26,28-29,31-32,38,44,47,63H,4-5,16-24,27,30H2,1-3H3,(H,58,59)(H,60,69)
• InChIKey: SCMOBXUIJPVNLE-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 182.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.24
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135173574) is 1-[2-[3-[2-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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(OCCN3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)N8CCC(F)C8)c7F)c6c5)cc4)CC3)no2)C(C)C)cc1.

What is the InChIKey of 1-[2-[3-[2-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is SCMOBXUIJPVNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57F3N10O6S2/c1-32(2)47(54(70)67-17-4-5-44(67)53(69)60-27-34-6-8-36(9-7-34)51-33(3)61-31-74-51)45-26-46(62-73-45)72-24-23-64-19-21-65(22-20-64)39-12-10-35(11-13-39)37-25-40-41(29-59-52(40)58-28-37)50(68)48-42(56)14-15-43(49(48)57)63-75(71)66-18-16-38(55)30-66/h6-15,25-26,28-29,31-32,38,44,47,63H,4-5,16-24,27,30H2,1-3H3,(H,58,59)(H,60,69).

What are the key properties of 1-[2-[3-[2-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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 1063.24 g/mol, XLogP of 8.44, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-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 135173574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).