N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C25H20F4N2O5S2 — CID 167538696

IUPACN-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(S(=O)(=O)C(F)F)cc4)cc32)c1F
InChIInChI=1S/C25H20F4N2O5S2/c1-2-11-37(33,34)31-21-10-8-19(26)22(23(21)27)24(32)17-7-9-20-18(17)12-15(13-30-20)14-3-5-16(6-4-14)38(35,36)25(28)29/h3-8,10,12-13,25,31H,2,9,11H2,1H3
InChIKeyZKTLPNSAMKRWAP-UHFFFAOYSA-N
MW568.57 g/mol
LogP5.00
Rot. Bonds9

About N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 167538696) has the molecular formula C25H20F4N2O5S2 and a molecular weight of 568.57 g/mol. Its IUPAC name is N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID167538696
Molecular FormulaC25H20F4N2O5S2
Molecular Weight568.57 g/mol
Exact Mass568.07
IUPAC NameN-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(S(=O)(=O)C(F)F)cc4)cc32)c1F
InChIInChI=1S/C25H20F4N2O5S2/c1-2-11-37(33,34)31-21-10-8-19(26)22(23(21)27)24(32)17-7-9-20-18(17)12-15(13-30-20)14-3-5-16(6-4-14)38(35,36)25(28)29/h3-8,10,12-13,25,31H,2,9,11H2,1H3
InChIKeyZKTLPNSAMKRWAP-UHFFFAOYSA-N
XLogP5.00
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 167538696) is N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(S(=O)(=O)C(F)F)cc4)cc32)c1F.
What is the InChIKey of N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is ZKTLPNSAMKRWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O5S2/c1-2-11-37(33,34)31-21-10-8-19(26)22(23(21)27)24(32)17-7-9-20-18(17)12-15(13-30-20)14-3-5-16(6-4-14)38(35,36)25(28)29/h3-8,10,12-13,25,31H,2,9,11H2,1H3.
What are the key properties of N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 568.57 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 167538696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).