N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C26H24ClF2N3O4S — CID 135240286

IUPACN-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC(C)C)cc4Cl)cc23)c1F
InChIInChI=1S/C26H24ClF2N3O4S/c1-4-9-37(34,35)32-22-8-7-21(28)23(24(22)29)25(33)19-13-31-26-18(19)10-15(12-30-26)17-6-5-16(11-20(17)27)36-14(2)3/h5-8,10-14,32H,4,9H2,1-3H3,(H,30,31)
InChIKeyDELWATXJQWGSRK-UHFFFAOYSA-N
MW548.01 g/mol
LogP6.33
Rot. Bonds9

About N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135240286) has the molecular formula C26H24ClF2N3O4S and a molecular weight of 548.01 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID135240286
Molecular FormulaC26H24ClF2N3O4S
Molecular Weight548.01 g/mol
Exact Mass547.11
IUPAC NameN-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC(C)C)cc4Cl)cc23)c1F
InChIInChI=1S/C26H24ClF2N3O4S/c1-4-9-37(34,35)32-22-8-7-21(28)23(24(22)29)25(33)19-13-31-26-18(19)10-15(12-30-26)17-6-5-16(11-20(17)27)36-14(2)3/h5-8,10-14,32H,4,9H2,1-3H3,(H,30,31)
InChIKeyDELWATXJQWGSRK-UHFFFAOYSA-N
XLogP6.33
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135240286) is N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC(C)C)cc4Cl)cc23)c1F.
What is the InChIKey of N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is DELWATXJQWGSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O4S/c1-4-9-37(34,35)32-22-8-7-21(28)23(24(22)29)25(33)19-13-31-26-18(19)10-15(12-30-26)17-6-5-16(11-20(17)27)36-14(2)3/h5-8,10-14,32H,4,9H2,1-3H3,(H,30,31).
What are the key properties of N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 548.01 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135240286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).