N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide

C21H21F2N7O2S — CID 60613125

IUPACN-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
SMILESCc1nn(C)c2ncc(S(=O)(=O)Nc3cc(-c4nnc5n4CCCCC5)c(F)cc3F)cc12
InChIInChI=1S/C21H21F2N7O2S/c1-12-14-8-13(11-24-20(14)29(2)27-12)33(31,32)28-18-9-15(16(22)10-17(18)23)21-26-25-19-6-4-3-5-7-30(19)21/h8-11,28H,3-7H2,1-2H3
InChIKeyVLDXZCOPDNBKGD-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.34
Rot. Bonds4

About N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide

N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide (PubChem CID 60613125) has the molecular formula C21H21F2N7O2S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
PubChem CID60613125
Molecular FormulaC21H21F2N7O2S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC NameN-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
SMILESCc1nn(C)c2ncc(S(=O)(=O)Nc3cc(-c4nnc5n4CCCCC5)c(F)cc3F)cc12
InChIInChI=1S/C21H21F2N7O2S/c1-12-14-8-13(11-24-20(14)29(2)27-12)33(31,32)28-18-9-15(16(22)10-17(18)23)21-26-25-19-6-4-3-5-7-30(19)21/h8-11,28H,3-7H2,1-2H3
InChIKeyVLDXZCOPDNBKGD-UHFFFAOYSA-N
XLogP3.34
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide?
The IUPAC name of N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide (CID 60613125) is N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide is Cc1nn(C)c2ncc(S(=O)(=O)Nc3cc(-c4nnc5n4CCCCC5)c(F)cc3F)cc12.
What is the InChIKey of N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide?
The InChIKey is VLDXZCOPDNBKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O2S/c1-12-14-8-13(11-24-20(14)29(2)27-12)33(31,32)28-18-9-15(16(22)10-17(18)23)21-26-25-19-6-4-3-5-7-30(19)21/h8-11,28H,3-7H2,1-2H3.
What are the key properties of N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide?
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide has a molecular weight of 473.51 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide is sourced from PubChem (CID 60613125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).