1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea

C23H25F2N5O4 — CID 137362340

About 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea

1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea (PubChem CID 137362340) has the molecular formula C23H25F2N5O4 and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea
• PubChem CID: 137362340
• Molecular Formula: C23H25F2N5O4
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.19
• IUPAC Name: 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea
• SMILES: CC(C)c1c[nH]c2nccc(Oc3c(F)cc(NC(=O)NCC(=O)N4CCOCC4)cc3F)c12
• InChI: InChI=1S/C23H25F2N5O4/c1-13(2)15-11-27-22-20(15)18(3-4-26-22)34-21-16(24)9-14(10-17(21)25)29-23(32)28-12-19(31)30-5-7-33-8-6-30/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,26,27)(H2,28,29,32)
• InChIKey: VLWCJBPIJOMFNO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea?

The IUPAC name of 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea (CID 137362340) is 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea.

What is the SMILES notation for 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea?

The canonical SMILES for 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea is CC(C)c1c[nH]c2nccc(Oc3c(F)cc(NC(=O)NCC(=O)N4CCOCC4)cc3F)c12.

What is the InChIKey of 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea?

The InChIKey is VLWCJBPIJOMFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O4/c1-13(2)15-11-27-22-20(15)18(3-4-26-22)34-21-16(24)9-14(10-17(21)25)29-23(32)28-12-19(31)30-5-7-33-8-6-30/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,26,27)(H2,28,29,32).

What are the key properties of 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea?

1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea has a molecular weight of 473.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea is sourced from PubChem (CID 137362340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).