N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide

C27H24ClF2N3O4S — CID 73387723

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide
SMILESCCCS(=O)(=O)N(C(=O)C(C)C)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C27H24ClF2N3O4S/c1-4-11-38(36,37)33(27(35)15(2)3)22-10-9-21(29)23(24(22)30)25(34)20-14-32-26-19(20)12-17(13-31-26)16-5-7-18(28)8-6-16/h5-10,12-15H,4,11H2,1-3H3,(H,31,32)
InChIKeyWAKPNDOAJGSPTE-UHFFFAOYSA-N
MW560.02 g/mol
LogP6.12
Rot. Bonds8

About N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide (PubChem CID 73387723) has the molecular formula C27H24ClF2N3O4S and a molecular weight of 560.02 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide
PubChem CID73387723
Molecular FormulaC27H24ClF2N3O4S
Molecular Weight560.02 g/mol
Exact Mass559.11
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide
SMILESCCCS(=O)(=O)N(C(=O)C(C)C)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C27H24ClF2N3O4S/c1-4-11-38(36,37)33(27(35)15(2)3)22-10-9-21(29)23(24(22)30)25(34)20-14-32-26-19(20)12-17(13-31-26)16-5-7-18(28)8-6-16/h5-10,12-15H,4,11H2,1-3H3,(H,31,32)
InChIKeyWAKPNDOAJGSPTE-UHFFFAOYSA-N
XLogP6.12
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.02
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide (CID 73387723) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide is CCCS(=O)(=O)N(C(=O)C(C)C)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide?
The InChIKey is WAKPNDOAJGSPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O4S/c1-4-11-38(36,37)33(27(35)15(2)3)22-10-9-21(29)23(24(22)30)25(34)20-14-32-26-19(20)12-17(13-31-26)16-5-7-18(28)8-6-16/h5-10,12-15H,4,11H2,1-3H3,(H,31,32).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide has a molecular weight of 560.02 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methyl-N-propylsulfonylpropanamide is sourced from PubChem (CID 73387723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).