N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C26H25F2N5O4S — CID 58086535

IUPACN-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCOCC5)nc4)cc23)c1F
InChIInChI=1S/C26H25F2N5O4S/c1-2-11-38(35,36)32-21-5-4-20(27)23(24(21)28)25(34)19-15-31-26-18(19)12-17(14-30-26)16-3-6-22(29-13-16)33-7-9-37-10-8-33/h3-6,12-15,32H,2,7-11H2,1H3,(H,30,31)
InChIKeyFBCXAGOKHMDGMU-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.12
Rot. Bonds8

About N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58086535) has the molecular formula C26H25F2N5O4S and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID58086535
Molecular FormulaC26H25F2N5O4S
Molecular Weight541.58 g/mol
Exact Mass541.16
IUPAC NameN-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCOCC5)nc4)cc23)c1F
InChIInChI=1S/C26H25F2N5O4S/c1-2-11-38(35,36)32-21-5-4-20(27)23(24(21)28)25(34)19-15-31-26-18(19)12-17(14-30-26)16-3-6-22(29-13-16)33-7-9-37-10-8-33/h3-6,12-15,32H,2,7-11H2,1H3,(H,30,31)
InChIKeyFBCXAGOKHMDGMU-UHFFFAOYSA-N
XLogP4.12
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 58086535) is N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCOCC5)nc4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is FBCXAGOKHMDGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4S/c1-2-11-38(35,36)32-21-5-4-20(27)23(24(21)28)25(34)19-15-31-26-18(19)12-17(14-30-26)16-3-6-22(29-13-16)33-7-9-37-10-8-33/h3-6,12-15,32H,2,7-11H2,1H3,(H,30,31).
What are the key properties of N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 541.58 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).