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

C23H26F2N4O3S — CID 58086632

IUPACN-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCC(C)CC4)cc23)c1F
InChIInChI=1S/C23H26F2N4O3S/c1-3-10-33(31,32)28-19-5-4-18(24)20(21(19)25)22(30)17-13-27-23-16(17)11-15(12-26-23)29-8-6-14(2)7-9-29/h4-5,11-14,28H,3,6-10H2,1-2H3,(H,26,27)
InChIKeyMLXGWYUDKFLJHH-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.46
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58086632) has the molecular formula C23H26F2N4O3S and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID58086632
Molecular FormulaC23H26F2N4O3S
Molecular Weight476.55 g/mol
Exact Mass476.17
IUPAC NameN-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCC(C)CC4)cc23)c1F
InChIInChI=1S/C23H26F2N4O3S/c1-3-10-33(31,32)28-19-5-4-18(24)20(21(19)25)22(30)17-13-27-23-16(17)11-15(12-26-23)29-8-6-14(2)7-9-29/h4-5,11-14,28H,3,6-10H2,1-2H3,(H,26,27)
InChIKeyMLXGWYUDKFLJHH-UHFFFAOYSA-N
XLogP4.46
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 58086632) is N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCC(C)CC4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is MLXGWYUDKFLJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3S/c1-3-10-33(31,32)28-19-5-4-18(24)20(21(19)25)22(30)17-13-27-23-16(17)11-15(12-26-23)29-8-6-14(2)7-9-29/h4-5,11-14,28H,3,6-10H2,1-2H3,(H,26,27).
What are the key properties of N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 476.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(4-methylpiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).