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

C25H20ClF2N3O4S — CID 58251994

IUPACN-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4)c3c2)c1F
InChIInChI=1S/C25H20ClF2N3O4S/c1-2-9-36(34,35)31-20-8-7-19(27)22(23(20)28)21(32)11-14-10-17-18(13-30-25(17)29-12-14)24(33)15-3-5-16(26)6-4-15/h3-8,10,12-13,31H,2,9,11H2,1H3,(H,29,30)
InChIKeyMCSRPXDYOXNDLZ-UHFFFAOYSA-N
MW531.97 g/mol
LogP5.30
Rot. Bonds9

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

N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58251994) has the molecular formula C25H20ClF2N3O4S and a molecular weight of 531.97 g/mol. Its IUPAC name is N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58251994
Molecular FormulaC25H20ClF2N3O4S
Molecular Weight531.97 g/mol
Exact Mass531.08
IUPAC NameN-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4)c3c2)c1F
InChIInChI=1S/C25H20ClF2N3O4S/c1-2-9-36(34,35)31-20-8-7-19(27)22(23(20)28)21(32)11-14-10-17-18(13-30-25(17)29-12-14)24(33)15-3-5-16(26)6-4-15/h3-8,10,12-13,31H,2,9,11H2,1H3,(H,29,30)
InChIKeyMCSRPXDYOXNDLZ-UHFFFAOYSA-N
XLogP5.30
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.97
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58251994) is N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4)c3c2)c1F.
What is the InChIKey of N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is MCSRPXDYOXNDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O4S/c1-2-9-36(34,35)31-20-8-7-19(27)22(23(20)28)21(32)11-14-10-17-18(13-30-25(17)29-12-14)24(33)15-3-5-16(26)6-4-15/h3-8,10,12-13,31H,2,9,11H2,1H3,(H,29,30).
What are the key properties of N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 531.97 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58251994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).