N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid

C26H27F2N5O6S — CID 71116362

IUPACN-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid
SMILESCOc1ncc(-c2ccc3nc(N)n(C4CCC(O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.O=CO
InChIInChI=1S/C25H25F2N5O4S.CH2O2/c1-36-24-21(31-37(34,35)23-9-3-16(26)12-19(23)27)10-15(13-29-24)14-2-8-20-22(11-14)32(25(28)30-20)17-4-6-18(33)7-5-17;2-1-3/h2-3,8-13,17-18,31,33H,4-7H2,1H3,(H2,28,30);1H,(H,2,3)
InChIKeyKKWVYLKOKLLGBL-UHFFFAOYSA-N
MW575.59 g/mol
LogP3.94
Rot. Bonds6

About N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid

N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid (PubChem CID 71116362) has the molecular formula C26H27F2N5O6S and a molecular weight of 575.59 g/mol. Its IUPAC name is N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid.

Molecular Properties

Compound NameN-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid
PubChem CID71116362
Molecular FormulaC26H27F2N5O6S
Molecular Weight575.59 g/mol
Exact Mass575.17
IUPAC NameN-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid
SMILESCOc1ncc(-c2ccc3nc(N)n(C4CCC(O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.O=CO
InChIInChI=1S/C25H25F2N5O4S.CH2O2/c1-36-24-21(31-37(34,35)23-9-3-16(26)12-19(23)27)10-15(13-29-24)14-2-8-20-22(11-14)32(25(28)30-20)17-4-6-18(33)7-5-17;2-1-3/h2-3,8-13,17-18,31,33H,4-7H2,1H3,(H2,28,30);1H,(H,2,3)
InChIKeyKKWVYLKOKLLGBL-UHFFFAOYSA-N
XLogP3.94
TPSA169.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid?
The IUPAC name of N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid (CID 71116362) is N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid.
What is the SMILES notation for N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid?
The canonical SMILES for N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid is COc1ncc(-c2ccc3nc(N)n(C4CCC(O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.O=CO.
What is the InChIKey of N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid?
The InChIKey is KKWVYLKOKLLGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4S.CH2O2/c1-36-24-21(31-37(34,35)23-9-3-16(26)12-19(23)27)10-15(13-29-24)14-2-8-20-22(11-14)32(25(28)30-20)17-4-6-18(33)7-5-17;2-1-3/h2-3,8-13,17-18,31,33H,4-7H2,1H3,(H2,28,30);1H,(H,2,3).
What are the key properties of N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid?
N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid has a molecular weight of 575.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid is sourced from PubChem (CID 71116362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).