N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide

C28H27ClF2N4O3 — CID 118243512

About N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide

N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide (PubChem CID 118243512) has the molecular formula C28H27ClF2N4O3 and a molecular weight of 541.00 g/mol. Its IUPAC name is N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide
• PubChem CID: 118243512
• Molecular Formula: C28H27ClF2N4O3
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.17
• IUPAC Name: N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide
• SMILES: CC(=O)NC(C)(C)c1ccc(Oc2[nH]c3ccc(-c4c(F)cc(N5CCOCC5)cc4F)nc3c2Cl)cc1
• InChI: InChI=1S/C28H27ClF2N4O3/c1-16(36)34-28(2,3)17-4-6-19(7-5-17)38-27-25(29)26-23(33-27)9-8-22(32-26)24-20(30)14-18(15-21(24)31)35-10-12-37-13-11-35/h4-9,14-15,33H,10-13H2,1-3H3,(H,34,36)
• InChIKey: BHXDBJGTAZUTBM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide?

The IUPAC name of N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide (CID 118243512) is N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide.

What is the SMILES notation for N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide?

The canonical SMILES for N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1ccc(Oc2[nH]c3ccc(-c4c(F)cc(N5CCOCC5)cc4F)nc3c2Cl)cc1.

What is the InChIKey of N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide?

The InChIKey is BHXDBJGTAZUTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O3/c1-16(36)34-28(2,3)17-4-6-19(7-5-17)38-27-25(29)26-23(33-27)9-8-22(32-26)24-20(30)14-18(15-21(24)31)35-10-12-37-13-11-35/h4-9,14-15,33H,10-13H2,1-3H3,(H,34,36).

What are the key properties of N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide?

N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide has a molecular weight of 541.00 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 118243512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).