N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide

C24H32FN5O4S — CID 23660661

IUPACN-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide
SMILESCCC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)NCCF)cn3)ccc2n1CC1CCOCC1
InChIInChI=1S/C24H32FN5O4S/c1-4-24(2,3)23-28-20-13-19(5-6-21(20)29(23)15-17-7-11-34-12-8-17)35(32,33)30-16-18(14-27-30)22(31)26-10-9-25/h5-6,13-14,16-17H,4,7-12,15H2,1-3H3,(H,26,31)
InChIKeyGVWIPJQEANRUBH-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.28
Rot. Bonds9

About N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide

N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide (PubChem CID 23660661) has the molecular formula C24H32FN5O4S and a molecular weight of 505.62 g/mol. Its IUPAC name is N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide
PubChem CID23660661
Molecular FormulaC24H32FN5O4S
Molecular Weight505.62 g/mol
Exact Mass505.22
IUPAC NameN-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide
SMILESCCC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)NCCF)cn3)ccc2n1CC1CCOCC1
InChIInChI=1S/C24H32FN5O4S/c1-4-24(2,3)23-28-20-13-19(5-6-21(20)29(23)15-17-7-11-34-12-8-17)35(32,33)30-16-18(14-27-30)22(31)26-10-9-25/h5-6,13-14,16-17H,4,7-12,15H2,1-3H3,(H,26,31)
InChIKeyGVWIPJQEANRUBH-UHFFFAOYSA-N
XLogP3.28
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide (CID 23660661) is N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide is CCC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)NCCF)cn3)ccc2n1CC1CCOCC1.
What is the InChIKey of N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide?
The InChIKey is GVWIPJQEANRUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O4S/c1-4-24(2,3)23-28-20-13-19(5-6-21(20)29(23)15-17-7-11-34-12-8-17)35(32,33)30-16-18(14-27-30)22(31)26-10-9-25/h5-6,13-14,16-17H,4,7-12,15H2,1-3H3,(H,26,31).
What are the key properties of N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide?
N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide is sourced from PubChem (CID 23660661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).