1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

C27H17ClF3N5O2 — CID 58086441

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (PubChem CID 58086441) has the molecular formula C27H17ClF3N5O2 and a molecular weight of 535.91 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
• PubChem CID: 58086441
• Molecular Formula: C27H17ClF3N5O2
• Molecular Weight: 535.91 g/mol
• Exact Mass: 535.10
• IUPAC Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C27H17ClF3N5O2/c28-22-11-18(27(29,30)31)6-7-23(22)36-26(38)35-19-5-1-3-15(9-19)24(37)21-14-34-25-20(21)10-17(13-33-25)16-4-2-8-32-12-16/h1-14H,(H,33,34)(H2,35,36,38)
• InChIKey: OMLPDCXXCHZORO-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.91
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (CID 58086441) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The InChIKey is OMLPDCXXCHZORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3N5O2/c28-22-11-18(27(29,30)31)6-7-23(22)36-26(38)35-19-5-1-3-15(9-19)24(37)21-14-34-25-20(21)10-17(13-33-25)16-4-2-8-32-12-16/h1-14H,(H,33,34)(H2,35,36,38).

What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea has a molecular weight of 535.91 g/mol, XLogP of 7.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is sourced from PubChem (CID 58086441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).