2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide

C27H27F2N5O4S — CID 58252034

IUPAC2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(-c4cccc(N5CCOCC5)c4)c3c2)c1F
InChIInChI=1S/C27H27F2N5O4S/c1-2-12-39(36,37)33-23-7-6-22(28)24(25(23)29)27(35)32-18-14-20-21(16-31-26(20)30-15-18)17-4-3-5-19(13-17)34-8-10-38-11-9-34/h3-7,13-16,33H,2,8-12H2,1H3,(H,30,31)(H,32,35)
InChIKeyKHYQUTDEWFTHIJ-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.75
Rot. Bonds8

About 2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide

2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide (PubChem CID 58252034) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
PubChem CID58252034
Molecular FormulaC27H27F2N5O4S
Molecular Weight555.61 g/mol
Exact Mass555.18
IUPAC Name2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(-c4cccc(N5CCOCC5)c4)c3c2)c1F
InChIInChI=1S/C27H27F2N5O4S/c1-2-12-39(36,37)33-23-7-6-22(28)24(25(23)29)27(35)32-18-14-20-21(16-31-26(20)30-15-18)17-4-3-5-19(13-17)34-8-10-38-11-9-34/h3-7,13-16,33H,2,8-12H2,1H3,(H,30,31)(H,32,35)
InChIKeyKHYQUTDEWFTHIJ-UHFFFAOYSA-N
XLogP4.75
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide (CID 58252034) is 2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(-c4cccc(N5CCOCC5)c4)c3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
The InChIKey is KHYQUTDEWFTHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-2-12-39(36,37)33-23-7-6-22(28)24(25(23)29)27(35)32-18-14-20-21(16-31-26(20)30-15-18)17-4-3-5-19(13-17)34-8-10-38-11-9-34/h3-7,13-16,33H,2,8-12H2,1H3,(H,30,31)(H,32,35).
What are the key properties of 2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide has a molecular weight of 555.61 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 58252034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).