N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide

C23H22F2N4O3S — CID 58086341

IUPACN-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Nc4ccccc4)cc23)c1F
InChIInChI=1S/C23H22F2N4O3S/c1-2-10-33(31,32)29-19-9-8-18(24)20(21(19)25)22(30)17-13-27-23-16(17)11-15(12-26-23)28-14-6-4-3-5-7-14/h3-9,11-13,22,28-30H,2,10H2,1H3,(H,26,27)
InChIKeyBRHMXWUSXISQGK-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.82
Rot. Bonds8

About N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58086341) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58086341
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC NameN-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Nc4ccccc4)cc23)c1F
InChIInChI=1S/C23H22F2N4O3S/c1-2-10-33(31,32)29-19-9-8-18(24)20(21(19)25)22(30)17-13-27-23-16(17)11-15(12-26-23)28-14-6-4-3-5-7-14/h3-9,11-13,22,28-30H,2,10H2,1H3,(H,26,27)
InChIKeyBRHMXWUSXISQGK-UHFFFAOYSA-N
XLogP4.82
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58086341) is N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Nc4ccccc4)cc23)c1F.
What is the InChIKey of N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is BRHMXWUSXISQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c1-2-10-33(31,32)29-19-9-8-18(24)20(21(19)25)22(30)17-13-27-23-16(17)11-15(12-26-23)28-14-6-4-3-5-7-14/h3-9,11-13,22,28-30H,2,10H2,1H3,(H,26,27).
What are the key properties of N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 472.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).