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

C22H22F2N4O4S — CID 146302420

IUPACN-[2,4-difluoro-3-[5-(4-oxopiperidin-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(=O)CC4)cc23)c1F
InChIInChI=1S/C22H22F2N4O4S/c1-2-9-33(31,32)27-18-4-3-17(23)19(20(18)24)21(30)16-12-26-22-15(16)10-13(11-25-22)28-7-5-14(29)6-8-28/h3-4,10-12,27H,2,5-9H2,1H3,(H,25,26)
InChIKeyIOKRBBZNXBIMEM-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.39
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-(4-oxopiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 146302420) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(4-oxopiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(4-oxopiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID146302420
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC NameN-[2,4-difluoro-3-[5-(4-oxopiperidin-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(=O)CC4)cc23)c1F
InChIInChI=1S/C22H22F2N4O4S/c1-2-9-33(31,32)27-18-4-3-17(23)19(20(18)24)21(30)16-12-26-22-15(16)10-13(11-25-22)28-7-5-14(29)6-8-28/h3-4,10-12,27H,2,5-9H2,1H3,(H,25,26)
InChIKeyIOKRBBZNXBIMEM-UHFFFAOYSA-N
XLogP3.39
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(4-oxopiperidin-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-oxopiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 146302420) is N-[2,4-difluoro-3-[5-(4-oxopiperidin-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-oxopiperidin-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-oxopiperidin-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(=O)CC4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(4-oxopiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is IOKRBBZNXBIMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-2-9-33(31,32)27-18-4-3-17(23)19(20(18)24)21(30)16-12-26-22-15(16)10-13(11-25-22)28-7-5-14(29)6-8-28/h3-4,10-12,27H,2,5-9H2,1H3,(H,25,26).
What are the key properties of N-[2,4-difluoro-3-[5-(4-oxopiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(4-oxopiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 476.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(4-oxopiperidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 146302420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).