1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea

C25H31F3N4O2 — CID 174220682

About 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea

1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea (PubChem CID 174220682) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea.

Molecular Properties

• Compound Name: 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea
• PubChem CID: 174220682
• Molecular Formula: C25H31F3N4O2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.24
• IUPAC Name: 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea
• SMILES: CCC(CCC(F)(F)F)NC(=O)N(CC)C(C)c1ccc(OC)c(-c2cnc3[nH]ccc3c2)c1
• InChI: InChI=1S/C25H31F3N4O2/c1-5-20(9-11-25(26,27)28)31-24(33)32(6-2)16(3)17-7-8-22(34-4)21(14-17)19-13-18-10-12-29-23(18)30-15-19/h7-8,10,12-16,20H,5-6,9,11H2,1-4H3,(H,29,30)(H,31,33)
• InChIKey: OYKRRWMFHKFLCZ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea?

The IUPAC name of 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea (CID 174220682) is 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea.

What is the SMILES notation for 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea?

The canonical SMILES for 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea is CCC(CCC(F)(F)F)NC(=O)N(CC)C(C)c1ccc(OC)c(-c2cnc3[nH]ccc3c2)c1.

What is the InChIKey of 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea?

The InChIKey is OYKRRWMFHKFLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-5-20(9-11-25(26,27)28)31-24(33)32(6-2)16(3)17-7-8-22(34-4)21(14-17)19-13-18-10-12-29-23(18)30-15-19/h7-8,10,12-16,20H,5-6,9,11H2,1-4H3,(H,29,30)(H,31,33).

What are the key properties of 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea?

1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea has a molecular weight of 476.54 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea is sourced from PubChem (CID 174220682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).