1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea

C27H35ClF3N5O4S — CID 155041354

About 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea

1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 155041354) has the molecular formula C27H35ClF3N5O4S and a molecular weight of 618.12 g/mol. Its IUPAC name is 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea
• PubChem CID: 155041354
• Molecular Formula: C27H35ClF3N5O4S
• Molecular Weight: 618.12 g/mol
• Exact Mass: 617.21
• IUPAC Name: 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea
• SMILES: CS(C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3ccc(NC(=O)NCCN4CCOCC4)cc3Cl)ccnc21
• InChI: InChI=1S/C27H35ClF3N5O4S/c1-41(2,3)15-14-39-18-36-17-20(27(29,30)31)24-23(6-7-32-25(24)36)40-22-5-4-19(16-21(22)28)34-26(37)33-8-9-35-10-12-38-13-11-35/h4-7,16-17H,8-15,18H2,1-3H3,(H2,33,34,37)
• InChIKey: UPHGMCLGEQNBQN-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 89.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.12
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea (CID 155041354) is 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea is CS(C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3ccc(NC(=O)NCCN4CCOCC4)cc3Cl)ccnc21.

What is the InChIKey of 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea?

The InChIKey is UPHGMCLGEQNBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClF3N5O4S/c1-41(2,3)15-14-39-18-36-17-20(27(29,30)31)24-23(6-7-32-25(24)36)40-22-5-4-19(16-21(22)28)34-26(37)33-8-9-35-10-12-38-13-11-35/h4-7,16-17H,8-15,18H2,1-3H3,(H2,33,34,37).

What are the key properties of 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea?

1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 618.12 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 155041354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).