N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C23H20F2N4O3S — CID 59418546

IUPACN-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(NC(=O)c3cnc4[nH]ccc4c3)c2F)cc1
InChIInChI=1S/C23H20F2N4O3S/c1-13(2)14-3-5-17(6-4-14)33(31,32)29-19-8-7-18(24)21(20(19)25)28-23(30)16-11-15-9-10-26-22(15)27-12-16/h3-13,29H,1-2H3,(H,26,27)(H,28,30)
InChIKeyMANSTKDPISRCHS-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.02
Rot. Bonds6

About N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 59418546) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID59418546
Molecular FormulaC23H20F2N4O3S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC NameN-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(NC(=O)c3cnc4[nH]ccc4c3)c2F)cc1
InChIInChI=1S/C23H20F2N4O3S/c1-13(2)14-3-5-17(6-4-14)33(31,32)29-19-8-7-18(24)21(20(19)25)28-23(30)16-11-15-9-10-26-22(15)27-12-16/h3-13,29H,1-2H3,(H,26,27)(H,28,30)
InChIKeyMANSTKDPISRCHS-UHFFFAOYSA-N
XLogP5.02
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 59418546) is N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(NC(=O)c3cnc4[nH]ccc4c3)c2F)cc1.
What is the InChIKey of N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is MANSTKDPISRCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-13(2)14-3-5-17(6-4-14)33(31,32)29-19-8-7-18(24)21(20(19)25)28-23(30)16-11-15-9-10-26-22(15)27-12-16/h3-13,29H,1-2H3,(H,26,27)(H,28,30).
What are the key properties of N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 59418546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).