1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea

C17H12ClF5N4O — CID 58087144

About 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 58087144) has the molecular formula C17H12ClF5N4O and a molecular weight of 418.75 g/mol. Its IUPAC name is 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 58087144
• Molecular Formula: C17H12ClF5N4O
• Molecular Weight: 418.75 g/mol
• Exact Mass: 418.06
• IUPAC Name: 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: O=C(NCC(F)(F)F)Nc1ccc(F)c(Cc2c[nH]c3ncc(Cl)cc23)c1F
• InChI: InChI=1S/C17H12ClF5N4O/c18-9-4-10-8(5-24-15(10)25-6-9)3-11-12(19)1-2-13(14(11)20)27-16(28)26-7-17(21,22)23/h1-2,4-6H,3,7H2,(H,24,25)(H2,26,27,28)
• InChIKey: WRZYRSMCXBWZHD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.75
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea (CID 58087144) is 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1ccc(F)c(Cc2c[nH]c3ncc(Cl)cc23)c1F.

What is the InChIKey of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is WRZYRSMCXBWZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF5N4O/c18-9-4-10-8(5-24-15(10)25-6-9)3-11-12(19)1-2-13(14(11)20)27-16(28)26-7-17(21,22)23/h1-2,4-6H,3,7H2,(H,24,25)(H2,26,27,28).

What are the key properties of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 418.75 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 58087144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).